PEG modified poly(amide-b-ethylene oxide) membranes for CO2 separation

In the present work, membranes from commercially available Pebax^® MH 1657 and its blends with low molecular weight poly(ethylene glycol) PEG were prepared by using a simple binary solvent (ethanol/water). Dense film membranes show excellent compatibility with PEG system up to 50 wt.% of content. Gas transport properties have been determined for four gases (H₂, N₂, CH₄, CO₂) and the obtained permeabilities were correlated with polymer properties and morphology of the membranes. The permeability of CO₂ in Pebax^®/PEG membrane (50 wt.% of PEG) was increased two fold regarding to the pristine Pebax^®. Although CO₂/N₂ and CO₂/CH₄ selectivity remained constant, an enhancement of CO₂/H₂ selectivity (∼11) was observed. These results were attributed to the presence of EO units which increases CO₂ permeability, and to a probable increase of fractional free-volume. Furthermore, for free-volume discussion and permeability of gases, additive and Maxwell models were used.     

Dynamic characterization of HLA-B*44 Alleles: A comparative molecular dynamics simulation study

Human Leukocyte Antigens (HLA) are highly polymorphic proteins that play a key role in the immune system. HLA molecule is present on the cell membrane of antigen-presenting cells of the immune system and presents short peptides, originating from the proteins of invading pathogens or self-proteins, to the T-cell Receptor (TCR) molecule of the T-cells. In this study, peptide-binding characteristics of HLA-B*44:02, 44:03, 44:05 alleles bound to three nonameric peptides were studied using molecular dynamics simulations. Polymorphisms among these alleles (Asp116Tyr and Asp156Leu) result in major differences in the allele characteristics. While HLA-B*44:02 (Asp116, Asp156) and HLA-B*44:03 (Asp116, Leu156) depend on tapasin for efficient peptide loading, HLA-B*44:05 (Tyr116, Asp156) is tapasin independent. On the other hand, HLA-B*44:02 and HLA-B*44:03 mismatch is closely related to transplant rejection and acute-graft-versus-host disease. In order to understand the dynamic characteristics, the simulation trajectories were analyzed by applying Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuation (RMSF) calculations and hydrogen bonding analysis. Binding dynamics of the three HLA-B*44 alleles and peptide sequences are comparatively discussed. In general, peptide binding stability is found to depend on the peptide rather than the allele type for HLA-B*44 alleles.     

A comparison study between a disposable electrochemical DNA biosensor and a Vibrio fischeri-based luminescent sensor for the detection of toxicants in water samples

In the present study, a comparison between a disposable electrochemical DNA biosensor and a Vibrio fischeri-based luminescent sensor for the detection of toxicants in water samples was made.In order to realize this study, a disposable electrochemical DNA biosensor has been reported. The DNA biosensor is assembled by immobilizing double stranded Calf Thymus DNA onto the surface of a disposable carbon screen-printed electrode. The oxidation signal of the guanine base, obtained by a square wave voltammetric scan, is used as analytical signal to detect the DNA damage; the presence of low molecular weight compounds with affinity for nucleic acids is measured by their effect on the guanine oxidation peak.Wastewater samples provided during First European Interlaboratory Exercise on water toxicity in the course of the project SWIFT-WFD were analyzed, and biosensor results were compared with a currently used toxicity test ToxAlert^®100 based on the bioluminescence inhibition of Vibrio fischeri. This test have been used because is rapid, easy handling and cost effectively responses for the toxicity assessment in real water samples.The results showed a promising correlation between two tests used for the detection of toxic compounds in water samples.     

The effect of spatial confinement of Nafion in porous membranes on macroscopic properties of the membrane

Polyelectrolytes were incorporated into porous reinforcing materials to study the properties of ionomers in confined spaces and to determine the effect of the porous material on the behaviour of the membranes. Nafion^® was imbibed into porous polypropylene (Celgard^®), ultra-high-molecular weight polyethylene (Daramic^®), and polytetrafluoroethylene (PTFE) films. Through the use of reinforcing materials, it is possible to prepare membranes that are thinner, but stronger than pure ionomer membranes. Thin reinforced membranes have advantages such as lower areal resistance (as low as 0.14 Ω cm² for 57 μm CG3501 + Nafion^® compared to 0.34 Ω cm² for 89 μm cast Nafion^®) and lower dimensional changes due to swelling (as low as a 4% change in length and width for WDM + Nafion^® compared to 13% for cast Nafion^®). Using reinforcing materials results in a reduction in important membrane properties compared to bulk Nafion^®, such as proton conductivity (as low as 0.016 S cm⁻¹ for CG3401 + Nafion^® compared to 0.076 S cm⁻¹ for cast Nafion^®), effective proton mobility (as low as 3.2 × 10⁻⁴ cm² V⁻¹ s⁻¹ CG3401 + Nafion^® compared to 7.6 × 10⁻⁴ cm² V⁻¹ s⁻¹ for cast Nafion^®), and water vapour permeance (as low as 0.036 g h⁻¹ Pa⁻¹ m⁻² for WDM + Nafion^® compared to 0.056 g h⁻¹ Pa⁻¹ m⁻² for cast Nafion^®). By normalizing the membrane properties with respect to ionomer content, it was possible to examine the properties of the Nafion^® inside the pores of the membranes. The proton conductivity (as low as 0.032 S cm⁻¹ for CG3401 + Nafion^®), effective proton mobility (as low as 3.6 × 10⁻⁴ cm² V⁻¹ s⁻¹ for CG3401 + Nafion^®), and water vapour permeability (as low as 2.7 × 10⁻⁶ g h⁻¹ Pa⁻¹ m⁻¹ for PTFE MP 0.1 + Nafion^®) of the ionomer in the membrane are also diminished compared to bulk Nafion^® due to decreased connectivity of the ionomer and a restriction in macromolecular motions caused by the pore walls. A series of porous materials with increasing pore were also examined. As the pore size of the PTFE MP materials increased from 0.1 μm to 10 μm, the proton conductivity (0.022 S cm⁻¹ to 0.041 S cm⁻¹), effective proton mobility ((4.1 to 5.6) × 10⁻⁴ cm² V⁻¹ s⁻¹), and water vapour permeability ((2.4 to 4.3) × 10⁻⁶ g h⁻¹ Pa⁻¹ m⁻¹) of the reinforced membranes improved with increasing pore size and the properties of the ionomer inside the membranes approached the value of bulk Nafion^®.     

A molecular dynamics simulation study of surface effects on gas permeation in free-standing polyimide membranes

A 141100-atom model of a glassy ODPA–ODA polyimide free-standing membrane, corresponding to a thickness of two average radii of gyration for the 40-mers chains, has been studied using molecular dynamics (MD) simulations. Due to the large-scale of the fully atomistic model, a parallelized particle-mesh technique using an iterative solution of the Poisson equation had to be implemented for the efficient evaluation of the electrostatic interactions. With flattened-chain configurations, the density was found to adjust itself naturally in the middle of the membrane to 95% of the ODPA–ODA experimental value. At the free-standing surfaces, the density profile became sigmoïdal, indicating surface roughness. For comparison, two isotropic bulk models, one at the “normal” density as obtained for ODPA–ODA under ambient conditions and the other one at 95% of the normal-density, were built. Small gas probes were inserted into all three models in order to investigate whether the interfacial structure of the glassy free-standing membrane can influence penetrant transport. Gas diffusion in the low-density part of the interface was found to be very fast. The limiting value for the gas diffusion coefficient D_membrane is only attained when the probes enter more dense regions in the membrane. Indeed, D_membrane compares well with D_bulk obtained for the 95%-density bulk system, i.e. about twice that in the normal-density bulk. Solubility is larger in the membrane than in both bulk models, thus suggesting an effect of chain flattening in addition to the density. Adsorption is particularly high at the free-standing interfaces.     

A comparative study of 5- fluorouracil,doxorubicin, methotrexate,paclitaxel for their inhibition ability for Mpro of nCoV: Molecular docking and molecular dynamics simulations

The new corona virus (nCoV) is aetiological agent responsible for the viral pneumonia epidemic. Three is no specific therapeutic medicines available for the treatment of this condition and also effective treatment choices are few. In this work, authors tried to investigate few potential of repurposing drugs (5- fluorouracil, doxorubicin, methotrexate and paclitaxel) against the main protease (Mpro) of nCoV by the computational tools. Molecular docking was performed to screen out the best compound and doxorubicin was found to have minimum binding energy ?121.89 kcal/mol. To further study, molecular dynamics (MD) simulations were performed at 300 K and the result successfully corroborate the energy obtained by molecular docking. Further, temperature dependent MD simulations of the best molecule, that is, doxorubicin based on results of docking, was performed to check the variation in structural changes in Mpro of nCoV at 290 K, 310 K, 320 K and 325 K. It is found that doxorubicin binds effectively with Mpro of nCoV at 290 K. Further, ADME properties of the 5- fluorouracil, doxorubicin, methotrexate and paclitaxel were also evaluated to understand the bioavailability.     

Mixed-matrix membranes composed of Matrimid and mesoporous ZSM-5 nanoparticles

Mixed-matrix membranes were prepared from Matrimid^® and mesoporous ZSM-5 nanoparticles containing crystalline ZSM-5. The ideal selectivity for H₂/N₂ separation increased from 79.6 for pure Matrimid^® to 143 at 10% loading, while the selectivity of O₂/N₂ increased from 6.6 for pure Matrimid^® to 10.4 at 20% loading. The ideal H₂/CH₄ separation factor increased from 83.3 to 169 at 20% loading. The results suggest that the mesopores of the ZSM-5 material provide good contact between the nanoparticles and the polymer, since the polymer chains can penetrate into the mesopores. The micropores of ZSM-5 crystals provide size and shape selectivity.     

Glass transition in single poly(ethylene oxide) chain: A molecular dynamics simulation study

Local dynamics of single poly(ethylene oxide) chain in various environments (bulk, film, and isolated systems) has been characterized by the reorientation functions of various backbone bond vectors. Within any observation time, the variations of these reorientation functions with the temperature can be well described by the Kohlrausch?Williams?Watts (KWW) like equation, in which the fitted temperature parameter is identified as the glass transition temperature (T _g). The so‐obtained T _g for that polymer faithfully reveals the effects of the observation time, chain flexibility and vector range on the local dynamics. Furthermore, it is found that the KWW like relation is also applicable to the temperature‐dependence of the fraction of frozen atoms or torsions defined by the trajectory radii of gyration or the conformational transitions. Consequently, different motions lead to different values of T _g for the same system. Despite all, the consistent trend can be yielded, namely, T _g (bulk) > T _g (film) > T _g (isolated), which captures the effects of free surfaces on enhanced dynamics. In addition, dynamics heterogeneity in the systems can be quantitatively revealed. The newly proposed method holds a bright promise to predict the T _g values of complex polymers especially for comparisons. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017 , 55 , 178–188     

The rheology of Torlon solutions and its role in the formation of ultra-thin defect-free Torlon hollow fiber membranes for gas separation

Fundamental understanding of the material science and rheological engineering to fabricate Torlon^® 4000T-MV and 4000TF hollow fiber membranes with an ultra-thin and defect-free dense-selective layer for gas separation has been revealed. We have firstly investigated the rheology of Torlon^® 4000T-MV and 4000TF dope solutions, and then determined the effect of temperature-correlated shear and elongational viscosities on the formation of Torlon^® fibers for gas separation. Interestingly, Torlon^® 4000T-MV and 4000TF possess different rheological characteristics: the elongational viscosity of Torlon^® 4000T-MV/NMP solution shows strain thinning, while Torlon^® 4000TF/NMP solution shows strain hardening. The balanced viscoelastic properties of dope solutions, which are strongly dependent on the spinning temperature, have been found to be crucial for the formation of a defect-free dense layer. The optimum rheological properties to fabricate Torlon^® 4000T-MV/NMP hollow fibers appear at about 48–50 °C, and the resultant fibers have an O₂/N₂ selectivity of 8.37 and an apparent dense layer thickness of 781 Å. By comparison, the best Torlon^® 4000TF fibers were spun at 24 °C with an O₂/N₂ selectivity of 8.96 and a dense layer of 1116 Å. The CO₂/CH₄ selectivity of the above two Torlon^® variants is 47 and 53.5, respectively.     

Tetracyclines adsorption onto alumina: A comparative experimental and molecular dynamics simulation study

Using alumina (Al₂O₃) as the adsorbent, a static adsorption experiment was carried out in this study. It comprehensively evaluated the factors including Al₂O₃ dosage, adsorption temperature, and pH that influence the adsorption capability of three tetracyclines (TCs), namely, tetracycline hydrochloride (TC), chlortetracycline hydrochloride (CTC) and oxytetracycline hydrochloride (OTC). The results demonstrate that the adsorption efficiency increases with Al₂O₃ dosage. In addition, low-acid or natural solution is benefit for the adsorption. The adsorption behavior is more reasonably described with the Freundlich isotherm, and fits well with the pseudo-second-order kinetic model (R²?>?0.999). The results of molecular dynamics (MD) simulation show that the structures of TCs deformed during the combining process. The values of binding energy of TCs follow the order as: CTC (88.45?kcal/mol)?>?OTC (73.54?kcal/mol)?>?TC (54.28?kcal/mol). The MD simulation results agree well with the adsorption experimental results, which indicates that the MD simulation is reliable and reasonable. The MD simulation will provide theoretical knowledge in understanding the adsorption mechanism and environmental behavior of TCs.     

A comparative study of NMR chemical shifts of sparteine thiolactams and lactams

The ¹³C and ¹H NMR spectra of the four possible thiolactams of sparteine (1) were recorded and the thiolactam group effects were determined. Most of the effects are greater than those of the lactam group in the oxo analogs. A good linear correlation between the ¹³C chemical shifts of CS and those of CO was found. The effects could help in assignment of the spectra and determination of conformation of thiolactams and related thiocarbonyl compounds.     

Efficient synthesis of the cyclopentanone fragrances (Z)-3-(2-oxopropyl)-2-(pent-2-en-1-yl)cyclopentanone and Magnolione

This paper describes the selective syntheses of two cis-isomer-enriched cyclopentanone fragrances: (Z)-3-(2-oxopropyl)-2-(pent-2-en-1-yl)cyclopentanone (four steps, 62% overall yield, 67% cis) and Magnolione^® (five steps, 60% overall yield, 55% cis). In addition, the asymmetric synthesis of (3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-one as well as (3a′R,7a′S)-5′-methyl-2′,3′,3a′,4′,7′,7a′-hexahydrospiro[[1,3]dioxolane-2,1′-indene] has been realized by an efficient kinetic resolution, which enables the selective synthesis of the 2S,3R-isomer-enriched 3 and 4.     

Synthesis, characterisation and complex forming ability towards ferric ions of oligo(ether-amide)s of Jeffamines ED and chelidamic acid

New chelating oligo(ether-amide)s (CA-PE)s containing chelidamic acid residues in the main chain were prepared by reacting chelidamic acid with Jeffamines ED^® in the presence of N,N^′-dicyclohexylcarbodiimide and 4-dimethylaminopyridine. A mixture of products having one or two polyether sequences with chelidamate end-groups was obtained. It was found spectrophotometrically that CA-PE polymers formed a complex with Fe³⁺ at pH 3-6 having a maximum absorbance in the 472-495 nm range. Fe³⁺ ion complexes of CA-PE were water soluble, except Fe³⁺-CA-PE₆₀₀. The stoichiometric ratio between chelidamic acid residues of oligo(ether-amide)s CA-PE and Fe³⁺ ions was found to be 2 at pH 5 by the method of shift of equilibrium. A hydroxypyridine structure of the chelidamic acid residues in the complex was suggested.     

A pharmacoinformatic approach on Cannabinoid receptor 2 (CB2) and different small molecules: Homology modelling,molecular docking,MD simulations,drug designing and ADME analysis

CB2 receptor belongs to the family of G-protein coupled receptors (GPCRs), which extensively controls a range of pointer transduction. CB2 plays an essential role in the immune system. It also associates in the pathology of different ailment conditions. In this scenario, the synthetic drugs are inducing side effects to the human beings after the drug use. Therefore, this study is seeking novel alternate drug molecules with least side effects than conventional drugs. The alternative drug molecules were chosen from the natural sources. These molecules were selected from cyanobacteria with the help of earlier research findings. The target and ligand molecules were obtained from recognized databases. The bioactive molecules are selected from various cyanobacterial species, which are selected by their biological and pharmacological properties, after, which we incorporated to the crucial findings such as homology modelling, molecular docking, MD simulations along with absorption, distribution, metabolism, and excretion (ADME) analysis. Initially, the homology modelling was performed to frame the target from unknown sequences of CB2, which revealed 44% of similarities and 66% of identities with the A2A receptor. Subsequently, the CB2 protein molecule has docked with already known and prepared bioactive molecules, agonists and antagonist complex. In the present study, the agonists (5) and antagonist (1) were also taken for comparing the results with natural molecules. At the end of the docking analysis, the cyanobacterial molecules and an antagonist TNC-201 are revealed better docking scores with well binding contacts than the agonists. Especially, the usneoidone shows better results than other cyanobacterial molecules, and it is very close docking scores with that of TCN-201. Therefore, the usneoidone has incorporated to MD simulation with Cannabinoid receptors 2 (CB2). In MD simulations, the complex (CB2 and usneoidone) reveals better stability in 30 ns. Based on the computational outcome, we concluded that usneoidone is an effectual and appropriate drug candidate for activating CB2 receptors and it will be serving as a better component for the complications of CB2. Moreover, these computational approaches can be motivated to discover novel drug candidates in the pharmacological and healthcare sectors.     

Voltammetric assay of rifampicin and isoniazid drugs, separately and combined in bulk, pharmaceutical formulations and human serum at a carbon paste electrode

The electrochemical oxidation of both the rifampicin (RIF) and isoniazid (INH) drugs has been investigated by cyclic and square-wave voltammetry in Britton-Robinson buffers (pH 2-11) at a carbon paste electrode. The oxidation of rifampicin generated a well-defined pH-dependent quasi-reversible anodic-cathodic peak couple corresponding to a mechanism involving the transfer of two electrons/two protons, typical to that of hydroquinones, in addition to an irreversible anodic peak at a more positive potential which may be due to the oxidation of phenolic hydroxyl group. For the isoniazid, an irreversible anodic peak was observed, which may be attributed to the irreversible oxidation of the amide moiety of the drug molecule. A validated square-wave adsorptive anodic stripping voltammetric procedure was described to assay the two drugs separately or combined in pharmaceutical formulations and human serum. The recoveries of RIF in rimactane^® capsules (300 mg RIF) and INH in isocid^® tablets (200 mg INH) were found to be 98.57±0.81% and 100.57±0.74%, respectively. The proposed procedure was also successfully applied to simultaneous assay of rifampicin and isoniazid drugs combined in rimactazid tablets (150 mg INH+300 mg RIF) with recoveries of 98.79±0.97% and 99.54±0.74%, respectively, without the necessity for sample pretreatment or time-consuming extraction steps prior to the analysis. The results were favorably compared to those obtained by the reported USP method. Moreover, the proposed procedure was successfully applied to simultaneous assay of both drugs in human serum samples with limits of detection and quantitation of 5×10⁻⁸ and 1.7×10⁻⁷ M for RIF and 6.1×10⁻⁸ and 2×10⁻⁷ M for INH.     

Comparative bioanalytical study of3H-deramciclane in dog plasma, using a gas chromatography-nitrogen-selective detection (GC-NPD), a new GC-radiochemical detection (GC-RD) and a liquid scintillation method

Summary A new, highly sensitive and selective gas chromatography method, using radiochemical detection (GC-DR) was developed for the selective determination of³H-labelled deramciclane and its N-desmethyl metabolite in dog plasma. Inter-day accuracy and precision, as well as system suitability of the GC-RD method was investigated during the method validation. The calibration curve was proved to be linear (r=0.9986) in a wide concentration range (13–1000 ngeqv mL⁻¹) The lower limit of quantitation (LLOQ) was 13.7 ngeqv mL⁻¹, and the limit of the detection (LOD) was 1 ngeqv mL⁻¹. Using this new GC-RD method, plasma levels of³H-labelled deramciclane and its metabolite were determined in dogs, after the administration of a single 10 mg kg⁻¹ oral dose. Pharmacokinetic curves and the calculated pharmacokinetic parameters were compared to those obtained using a previously elaborated gas chromatography-nitrogen selective detection method (GC-NPD) and to those obtained by measuring the plasma level of total radioactivity (liquid scintillation counting, LSC). Pharmacokinetic curves and the calculated pharmacokinetic parameters obtained with the two different gas chromatography detection methods (NPD and RD) showed good correlation. Comparison of these results to those acquired by total radioactivity measurement demonstrated that deramciclane was intensively metabolised. Moreover, the biological half-life (t ₁ ^2/β ) of the unknown metabolites proved to be more than a magnitude longer than the half-life of the parent compound or that of N-desmethyl metabolite. Presented at: Balaton Symposium on High-Performance Separation Methods, Siófok, Hungary, September 3–5, 1997.     

Synthesis,molecular structure,and magnetic properties of bis(3,6-di-tert-butyl-o-benzosemiquinone)nickel(II) and -copper(II)

The title complexes of Ni and Cu with symmetrical 3,6-di-tert-butyl-o-benzosemiquinone are synthesized. Their EPR spectra and magnetic properties are investigated. The x-ray structure studies [Siemens R3/PC diffractometer, MoK, /20-scanning in the rang 2 2 54°, 2084 reflections withF > 4(F),R = 0.034,R _w = 0.039, monoclinic crystals,a = 9.982(2),b = 11.548(2),c = 12.145(2) Å, = 95.05(3)°,Z = 2,d _calc = 1.19 g/cm^–3, space groupP2 _l/c) demonstrated that the complex is monomeric with square-planar coordination for the Ni with theo-semiquinone ligands. The Cu complex is isostructural with the Ni (a = 9.88,b = 11.60,c = 12.15 Å, = 95°]. The dependence of the magnetic moment of the Cu complex on temperature is consistent with the presence in it of two pathways for exchange interaction. These are antiferromagnetic ligand-ligandJ ₁₂ = –179 cm^–1 and ferromagnetic metal-ligandJ ₁₃ = 100 cm^–1 (mean-square deviation 2%). The Ni complex is diamagnetic over the whole studied temperature range despite the fact that it contains free-radicalo-semiquinone ligands. Such an effect involving electrons belonging to the free-radical ligands is observed for the first time in the magnetochemistry ofd ⁸- andd ⁹-transition-metal complexes. It is explained by incorporation of vacantp _z- and/or occupiedd _xz- andd _yz-orbitals of Ni in molecular orbitals containing the -MO of the semiquinone ligands.Institute of Organometallic Chemistry, Russian Academy of Sciences, 603600 Nizhnii Novgorod, Russia. N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 117907 Moscow, Russia. A. N. Nesmeyanov Institute of Organoelemental Compounds, Russian Academy of Sciences, 117813 Moscow, Russia. Translated from Izvestiya Akademii Nauk, Seriya Khimicheskaya, No. 10, pp. 2315–2323, October, 1992.     

Inclusion complex formation of anthracycline antibiotics with cyclodextrins; a proton nuclear magnetic resonance and molecular modelling study

The inclusion complexation of the anthracyline antibiotics doxorubicin and daunorubicin with cyclodextrins has been studied by proton NMR and molecular modelling. The anthracyclines were found to complex with -cyclodextriny-cyclodextrin, whereby the aglyconic part of the molecule is included in the cyclodextrin cavity. Job ratio plots based on NMR data indicate that the complex has a stoichiometry of 1 : 1. Complex constant values of 345 M^–1 and 323 M^–1 (at pH 3) were found for doxorubicin and daunorubicin, respectively.     

Synthesis, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: a combined experimental and theoretical analysis

This work presents the synthesis and characterization of a novel compound, 3-(4-Methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile (abbreviated as 3-(4MP)-2-(4-NP)-AN, C₁₆H₁₂N₂O₃). The spectroscopic properties of the compound were examined by FT-IR, UV–vis and NMR (¹H and ¹³C) techniques. FT-IR spectrum in solid state was observed in the region 4000–400 cm⁻¹. The UV–vis absorption spectrum of the compound which dissolved in chloroform was recorded in the range of 200–800 nm. The ¹H and ¹³C NMR spectra were recorded in CDCl₃ solution. To determine lowest-energy molecular conformation of the title molecule, the selected torsion angle is varied every 10° and molecular energy profile is calculated from 0° to 360°. The structural and spectroscopic data of the molecule in the ground state were calculated using density functional theory (DFT) employing B3LYP/6-31G(d,p) basis set. The dipole moment, linear polarizability and first hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The HOMO and LUMO analysis were used to elucidate information regarding charge transfer within the molecule. The vibrational wavenumbers were calculated and scaled values were compared with experimental FT-IR spectrum. The complete assignments were performed on the basis of the experimental results and total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital (GIAO) method. Comparison of the calculated frequencies, NMR chemical shifts, absorption wavelengths with the experimental values revealed that DFT and TD-DFT method produce good results. The linear polarizabilities and first hyperpolarizabilities of the studied molecule indicate that the title compound can be used as a good nonlinear optical material. The thermodynamic properties of the studied compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures.