Synthesis,antimicrobial activity,and molecular docking study of formylnaphthalenyloxymethyl‐triazolyl‐N‐phenylacetamides

In the present study, substituted formylnaphthalenyloxymethyl‐triazolyl‐N‐phenylacetamide derivatives ( 6a – k ) have been designed and synthesized employing click chemistry approach and evaluated for their in vitro antifungal and antibacterial activities. All the newly synthesized compounds were thoroughly characterized by ¹H NMR, ¹³C NMR, and HRMS spectral techniques. Among the screened compounds, 6d , 6e , 6j , and 6k have shown good antifungal and antibacterial activities. Compound 6k has shown very effective antimicrobial activity. We further performed exploratory docking studies on microbial DNA gyrase to rationalize the in vitro biological data and to demonstrate the mechanism of antimicrobial activity. This is the first report to demonstrate the formylnaphthalenyloxymethyl, triazole, and N‐phenylacetamide hybrids as potential antimicrobial agents.     

Gravity modulation study on opposed flame spread over thin solid fuels

In this work a numerical investigation has been carried out to study the effect of g-jitter on zero-gravity (0g_e) opposed flow spreading flame over thin solid fuels. For comparison simulations have also been carried out for normal gravity (1g_e) downward spreading flames. G-jitter is emulated by gravity modulation of sinusoidal (A_ge sin(2πt/T_ge)) gravity perturbation (g-perturbation) of a particular time-period (T_ge) and amplitude (A_ge) over a selected base gravity level (0g_e or 1g_e). The response of flames at 0g_e base gravity and at 1g_e base gravity was different to the imposed g-perturbation. While at 0g_e the mean and the amplitude of the oscillatory flame spread rate (FSR) magnified with increase in the time period of g-perturbation, interestingly for the 1g_e flame a maximum mean FSR and oscillation amplitude occurs at certain perturbation time period. Further, at very small perturbation time-periods (T_ge) the FSR at 1g_e was lower than the steady state FSR. The amplitude of oscillatory FSR increased with increase in perturbation amplitude (A_ge). However, the 0g_e flame which is little affected (compared to 1g_e flame) at small perturbation amplitude (A_ge) is affected severely at large perturbation amplitude (A_ge). Both the gas phase and fuel pyrolysis (or fuel response) follow perturbation signal with a lag but fuel pyrolysis is more sluggish and lags behind gas phase. The phase lag between fuel pyrolysis and gas increases at smaller time-periods (T_ge) and tends to enhance the effect of external perturbation whereas at larger time-periods (T_ge) this lag inhibits the effect of external perturbation.     

Lewis acid mediated SN2-type nucleophilic ring opening followed by [4+2] cycloaddition of N-tosylazetidines with aldehydes and ketones: synthesis of chiral 1,3-oxazinanes and 1,3-amino alcohols

A highly efficient strategy for Cu(OTf)₂ mediated S_N2-type nucleophilic ring opening followed by [4+2] cycloaddition reactions of enantiopure 2-phenyl-N-tosylazetidines with various aldehydes and ketones afforded a variety of substituted 1,3-oxazinanes and 1,3-amino alcohols in excellent yields, excellent de and good to excellent ee. The proposed S_N2-type mechanism of the cycloaddition reaction is supported by experimental evidence.     

Azobenzene-linked porphyrin-fullerene dyads

A new group of porphyrin-fullerene dyads with an azobenzene linker was synthesized, and the photochemical and photophysical properties of these materials were investigated using steady-state and time-resolved spectroscopic methods. The electrochemical properties of these compounds were also studied in detail. The synthesis involved oxidative heterocoupling of free base tris-aryl-p-aminophenyl porphyrins with a p-aminophenylacetal, followed by deprotection to give the aldehyde, and finally Prato 1,3-dipolar azomethineylide cycloaddition to C60. The corresponding Zn(II)-porphyrin (ZnP) dyads were made by treating the free base dyads with zinc acetate. The final dyads were characterized by their 1H NMR, mass, and UV-vis spectra. 3He NMR was used to determine if the products are a mixture of cis and trans stereoisomers, or a single isomer. The data are most consistent with the isolation of only a single configurational isomer, assigned to the trans (E) configuration. The ground-state UV-vis spectra are virtually a superimposition of the spectral features of the individual components, indicating there is no interaction of the fullerene (F) and porphyrin (H2P/ZnP) moieties in the ground state. This conclusion is supported by the electrochemical data. The steady-state and time-resolved fluorescence spectra indicate that the porphyrin fluorescence in the dyads is very strongly quenched at room temperature in the three solvents studied: toluene, tetrahydrofuran (THF), and benzonitrile (BzCN). The fluorescence lifetimes of the dyads in all solvents are sharply reduced compared to those of H2P and ZnP standards. In toluene, the lifetimes of the free base dyads are 600-790 ps compared to 10.1 ns for the standard, while in THF and BzCN the dyad lifetimes are less than 100 ps. For the ZnP dyads, the fluorescence lifetimes were 10-170 ps vs 2.1-2.2 ns for the ZnP references. The mechanism of the fluorescence quenching was established using time-resolved transient absorption spectroscopy. In toluene, the quenching process is singlet-singlet energy transfer (k approximately 10(11) s-1) to give C60 singlet excited states which decay with a lifetime of 1.2 ns to give very long-lived C60 triplet states. In THF and BzCN, quenching of porphyrin singlet states occurs at a similar rate, but now by electron transfer, to give charge-separated radical pair (CSRP) states, which show transient absorption spectra very similar to those reported for other H2P-C60 and ZnP-C60 dyad systems. The lifetimes of the CSRP states are in the range 145-435 ns in THF, much shorter than for related systems with amide, alkyne, silyl, and hydrogen-bonded linkers. Thus, both forward and back electron transfer is facilitated by the azobenzene linker. Nonetheless, the charge recombination is 3-4 orders of magnitude slower than charge separation, demonstrating that for these types of donor-acceptor systems back electron transfer is occurring in the Marcus inverted region.     

Structure property correlations in alcohols through two-photon absorption cross-section measurements

Two-photon absorption (TPA) cross-sections of neat alcohols are shown to be a femtosecond laser measurable property with useful structure property correlations that are directly correlated to the self-phase modulation of the alcohol in question. The amount of self-phase modulation is shown to be a molecular structure dependent property. The real and the imaginary components of the second-order hyperpolarizability are thus shown to be interrelated. Such TPA measurements prove that it is not possible to predict two-photon absorption properties by simple doubling the wavelengths of one-photon absorption spectra.     

Fast intersections on nested tetrahedrons (FINT): An algorithm for adaptive finite element based distributed parameter estimation

A variety of biomedical imaging techniques such as optical and fluorescence tomography, electrical impedance tomography, and ultrasound imaging can be cast as inverse problems, wherein image reconstruction involves the estimation of spatially distributed parameter(s) of the PDE system describing the physics of the imaging process. Finite element discretization of imaged domain with tetrahedral elements is a popular way of solving the forward and inverse imaging problems on complicated geometries. A dual-adaptive mesh-based approach wherein, one mesh is used for solving the forward imaging problem and the other mesh used for iteratively estimating the unknown distributed parameter, can result in high resolution image reconstruction at minimum computation effort, if both the meshes are allowed to adapt independently. Till date, no efficient method has been reported to identify and resolve intersection between tetrahedrons in independently refined or coarsened dual meshes. Herein, we report a fast and robust algorithm to identify and resolve intersection of tetrahedrons within nested dual meshes generated by 8-similar subtetrahedron subdivision scheme. The algorithm exploits finite element weight functions and gives rise to a set of weight functions on each vertex of disjoint tetrahedron pieces that completely cover up the intersection region of two tetrahedrons. The procedure enables fully adaptive tetrahedral finite elements by supporting independent refinement and coarsening of each individual mesh while preserving fast identification and resolution of intersection. The computational efficiency of the algorithm is demonstrated by diffuse photon density wave solutions obtained from a single- and a dual-mesh, and by reconstructing a fluorescent inclusion in simulated phantom from boundary frequency domain fluorescence measurements.     

Phase transition in triglycine family of hydrogen bonded ferroelectrics: An interpretation based on structural studies

Using the crystal structure, a comprehensive interpretation of the origin of ferroelectricity in the hydrogen bonded triglycine family of crystals is given. Our detailed analysis showed that the instability of nitrogen double well potential plays a driving role in the mechanism of the ferroelectric transitions in these crystals.     

The electrical properties of semiconductor/metal,semiconductor/liquid,and semiconductor/conducting polymer contacts

Critical comparisons are drawn between the basic electrical properties of semiconductor/metal, semiconductor/liquid, and semiconductor/conducting polymer junctions. A theoretical model is developed to describe the basic current-voltage properties of semiconductor contacts, with emphasis on the contrasts between ideal and observed behavior. Using the concepts from this model, the characteristics of a variety of semiconductor contacts are evaluated. The discussion focuses on the following semiconductors: Si, GaAs, InP, and II-VI compounds based on the Cd-(chalcogenide) materials.