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21.
Subhendu Mondal 《Supramolecular chemistry》2013,25(10):645-652
ABSTRACTPerimedine labelled rhodamine dye 1 has been designed and synthesised. Metal ion binding studies of 1 have been performed in CH3CN/H2O (3:1, v/v, 10 mM Tris-HCl buffer, pH = 6.90). Compound 1 senses multiple metal ions such as Al3+, Fe3+ and Fe2+ by exhibiting turn on fluorescence and colour change (colourless to pink) under different experimental conditions. Concentration variation distinguishes Al3+ from Fe3+ ion. At low concentration (c = 1 x 10?4 M), only Al3+ ion can exhibit turn on fluorescence with sharp colour change. Sensing of Fe2+ ion through turn on fluorescence and colour change has been possible via in situ oxidation by following Fenton’s reaction. 相似文献
22.
Effect of microhydration on the atmospherically important metastable carbonyl sulfide anion: Structure,energetic, and infrared study 下载免费PDF全文
Saptarsi Mondal Avula Uday Teja Prashant Chandra Singh 《International journal of quantum chemistry》2015,115(12):785-795
Structure, energetics, and vibrational frequency of the microhydrated carbonyl sulfide anion [OCS?? (H2O)n (n = 1–6)] have been explored by the systematic ab initio study to have a comprehensive understanding about the hydration‐induced stabilization phenomenon of OCS?. Water binds with the OCS? in single hydrogen‐bonded (SHB) or double hydrogen‐bonded (DHB) fashion with O? H S and O? H O contacts. Maximum five water molecules can stay in a cyclic water network of these hydrated clusters forming interwater hydrogen bonding (IHB) with each other and out of this, maximum of two water molecules can bind directly to the OCS? in (DHB) arrangement. The stabilization energy values of OCS?? (H2O)n depict that ion–water interaction is significant up to four water molecules and beyond that OCS? is stabilized by IHB between the water molecules. The CO stretching frequency of OCS? gets red shifted, whereas CS stretching frequency gets blue shifted on hydration. Charge analysis of hydrated clusters of OCS? indicates that negative charge moves toward oxygen from sulfur on hydration. © 2015 Wiley Periodicals, Inc. 相似文献
23.
The aromaticity of metal-metal quintuple bonded complexes of the type M2L2 (M=Cr, Mo, and W; L=amidinate) are studied employing gauge including magnetically induced ring current (GIMIC) analysis and electron density of delocalized bonds (EDDB). It is found that the complexes possess two types of aromaticity: i) Hückel aromaticity through delocalization of ligand π electrons with metal-metal δ-bond-forming 6 conjugated electrons (4π and 2δ) ring; ii) Craig-Möbius aromaticity through delocalization of π electrons of both the ligands with metal d-orbitals in Craig type orientation forming 10π electrons ring with a double twist. Extended transition state natural orbital chemical valence (ETS-NOCV) and canonical molecular orbital natural chemical shielding (CMO-NCS) analysis confirm the Craig-Möbius type arrangement of the orbitals. Furthermore, the unprecedented Hückel and Möbius type aromaticity is confirmed from the plot of the current pathways using 3D line integral convolution (3D-LIC) plots. The metal-metal bond order also increases down the group as justified from the complete active space self-consistent field (CASSCF) analysis. Due to an increase in the π and δ electron conjugation, both the Hückel and Möbius aromaticity increase down the group. 相似文献
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Amit Mondal Biswajit Bhattacharya Susobhan Das Surojit Bhunia Rituparno Chowdhury Somnath Dey C. Malla Reddy 《Angewandte Chemie (International ed. in English)》2020,59(27):10971-10980
Ductility is a common phenomenon in many metals but is difficult to achieve in molecular crystals. Organic crystals bend plastically on one or two face‐specific directions but fracture when stressed in any other arbitrary directions. An exceptional metal‐like ductility and malleability in the isomorphous crystals of two globular molecules, BH3NMe3 and BF3NMe3, is reported, with characteristic tensile stretching, compression, twisting, and thinning. The mechanically deformed samples, which transition to lower symmetry phases, retain good long‐range order amenable to structure determination by single‐crystal X‐ray diffraction. Molecules in these high‐symmetry crystals interact through electrostatic forces (B??N+) to form columnar structures with multiple slip planes and weak dispersive forces between columns. On the other hand, the limited number of facile slip planes and strong dihydrogen bonding in BH3NHMe2 negates ductility. Our study has implications for the design of soft ferroelectrics, solid electrolytes, barocalorics, and soft robotics. 相似文献
26.
FrankH. Allen Raju Mondal NigelA. Pitchford JudithA.K. Howard 《Helvetica chimica acta》2003,86(4):1129-1139
Symmetry‐modified principal‐component analysis has been used to visualise the geometrical distortions of three‐coordinate metal centres observed in crystal structures retrieved from the Cambridge Structural Database. It is shown that compounds of Cu, Ag, Hg, Zn, and Au dominate the dataset, and exhibit distortions away from the trigonal planar archetype towards a) T‐shaped and b) Y‐shaped geometries. A small number of compounds, principally of Cu and Ag, also show distortions towards trigonal pyramidal geometries. The interconversions from Y‐shaped geometries, through the trigonal planar form to T‐shaped geometries are clearly mapped by the PC analysis. For HgII complexes, it is possible to interpret the transition from T‐shaped geometries to the trigonal planar form in terms of a reaction pathway for ligand addition to linear L1? HgII? L2 species. 相似文献
27.
Dr. Sung‐Yu Ku Prof. Wen‐Yi Hung Chung‐Wen Chen Shih‐Wei Yang Ejabul Mondal Prof. Yun Chi Prof. Ken‐Tsung Wong 《化学:亚洲杂志》2012,7(1):133-142
In this study, we synthesized and characterized a series of spirobifluorene‐based bipolar compounds (D2 ACN, DNPACN, DNTACN, and DCzACN) in which a dicyano‐substituted biphenyl branch, linked orthogonally to a donor biphenyl branch bearing various diarylamines, acted as an acceptor unit allowing fine‐tuning of the morphological stability, triplet energy, bipolar transport behavior, and the HOMO and LUMO energy levels. The promising physical properties of these new compounds, together with their ability to transport electrons and holes with balanced mobilities, made them suitable for use as host materials in highly efficient phosphorescent organic light‐emitting diodes (PhOLEDs) with green iridium‐based‐ or red osmium‐based phosphors as the emitting layer (EML). We adopted a multilayer structure to efficiently confine holes and electrons within the EML, thus preventing exciton diffusion and improving device efficiency. The device incorporating D2 ACN doped with the red emitter [Os(bpftz)2(PPhMe2)2] (bpftz=3‐(trifluoromethyl)‐5‐(4‐tert‐butylpyridyl)‐1,2,4‐triazolate) gave a saturated red electrophosphorescence with CIE coordinates of (0.65, 0.35) and remarkably high efficiencies of 20.3 % (21 cd A?1) and 13.5 Lm W?1 at a practical brightness of 1000 cd m?2. 相似文献
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29.
Kaushik Sen Bhaskar Mondal Srimanta Pakhira Chandan Sahu Deepanwita Ghosh Abhijit K. Das 《Theoretical chemistry accounts》2013,132(8):1-17
The association reaction between silyl radical (SiH3) and H2O2 has been studied in detail using high-level composite ab initio CBS-QB3 and G4MP2 methods. The global hybrid meta-GGA M06 and M06-2X density functionals in conjunction with 6-311++G(d,p) basis set have also been applied. To understand the kinetics, variational transition-state theory calculation is performed on the first association step, and successive unimolecular reactions are subjected to Rice–Ramsperger–Kassel–Marcus calculations to predict the reaction rate constants and product branching ratios. The bimolecular rate constant for SiH3–H2O2 association in the temperature range 250–600 K, k(T) = 6.89 × 10?13 T ?0.163exp(?0.22/RT) cm3 molecule?1 s?1 agrees well with the current literature. The OH production channel, which was experimentally found to be a minor one, is confirmed by the rate constants and branching ratios. Also, the correlation between our theoretical work and experimental literature is established. The production of SiO via secondary reactions is calculated to be one of the major reaction channels from highly stabilized adducts. The H-loss pathway, i.e., SiH2(OH)2 + H, is the major decomposition channel followed by secondary dissociation leading to SiO. 相似文献