Articles written in Journal of Chemical Sciences
Volume 102 Issue 3 June 1990 pp 418-462
Bhaskar G Maiya S M S Chauhan P Bhyrappa V Krishnan P K Bhardwaj Sabyasachi Sarkar Krishna B Pandeya Pavan Mathur Akhil R Chakravarty Birinchi K Das Digambar V Behere Sandeep Modi Samaresh Mitra Sandeep Modi Digambar V Behere Samaresh Mitra Anil Saxena Sandeep Modi Digambar V Behere S Mitra Shyamalava Mazumdar Okhil K Medhi Samaresh Mitra Shyamalava Mazumdar Samaresh Mitra Anup Madan Sandeep Modi Anil Saxena Digamber V Behere S Mitra T Pandiyan M Palaniandavar K L Narayanan H Manohar R Ramaraj C C Thomas S Rajagopal T Rajendra C Srinivasan P Ramamurthy R Roy M C Saha S Panchanan P S Roy C Balagopalakrishna M V Rajasekharan B V Agarwala S Hingorani G A Nagena Gowda Y S Ramaswamy R Halesha N M N Gowda G K N Reddy G C Saxena K L Gupta P Srivastava V D Gupta M Ray R N Mukherjee R N Mohanty K C Dash Ramesh Kapoor S Yadav V Sood P Kapoor B N Anand R Bains Usha K Aggarwal P Garge R Chikate S Padhye J M Savariault P De Loth J P Tuchgues V K Jain M A Vaidya S C Jain S Kalyan Kumar Harkesh B Singh K M Mangaonkar D N Patkar N K Jha Pankaj Sharma S K Date C E Deshpande S D Sathaye S B Deshpande H S Potdar V S Darshane A C Dash R K Nanda N N Das S Gangopadhyay P Banerjee S K Kulshreshtha P S Zacharias N Arulsamy T Ramasami V Subramanian B U Nair M Kanthimathi G Sundararajan V Shivasubramanian R G Bhattacharya S Biswas J Armstrong E M Holt A P Koley
Volume 104 Issue 1 February 1992 pp 67-76 Physical and Theoretical
The kinetics of oxidation of N-acetylphenothiazine (NAPT) by Cr(VI) in 80% acetic acid-20% water (v/v) mixture is first-order each in [NAPT] and [Cr(VI)]. The reaction is catalysed by added acid with a third-order dependence in [HCIO4], Increase in polarity of the solvent medium decreases the rate. The oxidation is insensitive to variations in ionic strength as well as added acrylamide. Oxidations of phenothiazine (PT) and N-methylphenothiazine (NMPT) under similar conditions are found to be very fast. However kinetic investigations with NMPT in an acetic acid-sodium acetate buffer show first-order dependence each in [NMPT] and [Cr(VI)] and a fractional-order dependence in [H+] in the pH range 1.80-3.09. Increase in polarity of the medium increases the rate. In both the cases, the corresponding sulphoxides are identified as oxidation products. Based on the kinetic results, mechanisms for oxidations are proposed.
Volume 115 Issue 5-6 October 2003 pp 751-766
Binding energies of the interaction of collagen like triple helical peptides with a series of polyphenols, viz. gallic acid, catechin, epigallocatechingallate and pentagalloylglucose have been computed using molecular modelling approaches. A correlation of calculated binding energies with the interfacial molecular volumes involved in the interaction is observed. Calculated interface surface areas for the binding of polyphenols with collagen-like triple helical peptides vary in the range of 60–210 Å2 and hydrogen bond lengths vary in the range of 2.7–3.4 Å. Interfacial molecular volumes can be calculated from the solvent inaccessible surface areas and hydrogen bond lengths involved in the binding of polyphenols to collagen. Molecular aggregation of collagen in the presence of some polyphenols and chromium (III) salts has been probed experimentally in monolayer systems. The monolayer arrangement of collagen seems to be influenced by the presence of small molecules like formaldehyde, gluteraldehyde, tannic acid and chromium (III) salts. A fractal structure is observed on account of two-dimensional aggregation of collagen induced by tanning species. Atomic force microscopy has been employed to probe the topographic images of two-dimensional aggregation of collagen induced by chromium (III) salts. A case is made that long-range ordering of collagen by molecular species involved in its stabilisation is influenced by molecular geometries involved in its interaction with small molecules.
Volume 117 Issue 1 January 2005 pp 61-65
Inter-relationships between the electrophilicity index (Ω), Hammett constant (óp
Volume 117 Issue 5 September 2005 pp 599-612
The applicability of DFT-based descriptors for the development of toxicological structure-activity relationships is assessed. Emphasis in the present study is on the quality of DFT-based descriptors for the development of toxicological QSARs and, more specifically, on the potential of the electrophilicity concept in predicting toxicity of benzidine derivatives and the series of polyaromatic hydrocarbons (PAH) expressed in terms of their biological activity data (
Volume 119 Issue 5 September 2007 pp 475-488
Quantitative-structure-toxicity-relationship (QSTR) models are developed for predicting the toxicity (pIGC50) of 252 aliphatic compounds on
Volume 121 Issue 5 September 2009 pp 839-848
The structure and stability of spiro-cyclic water clusters containing up to 32 water molecules have been investigated at different levels of theory. Although there exist minima lower in energy than these spiro-cyclic clusters, calculations at the Hartree-Fock level, density functional theory using B3LYP parametrization and second order Møller-Plesset perturbation theory using 6-31G∗ and 6-311++G∗∗ basis sets show that they are stable in their own right. Vibrational frequency calculations and atoms-inmolecules analysis of the electron density map confirm the robustness of these hydrogen bonded clusters.
Volume 124 Issue 1 January 2012 pp 193-202
In this investigation, a systematic attempt has been made to understand the interaction between adamantane and benzene using both ab initio and density functional theory methods. C-H$\ldots \pi$ type of interaction between C-H groups of adamantane and 𝜋 cloud of benzene is found as the important attraction for complex formation. The study also reveals that the methylene (-CH2) and methine (-CH) groups of adamantane interact with benzene resulting in different geometrical structures. And it is found that the former complex is stronger than the later. The diamondoid structure of adamantane enables it to interact with a maximum of four benzene molecules, each one along the four faces. The stability of the complex increases with increase in the number of benzene molecules. The energy decomposition analysis of adamantane-benzene complexes using DMA approach shows that the origin of the stability primarily arises from the dispersive interaction. The theory of atoms in molecules (AIM) supports the existence of weak interaction between the two systems. The electrostatic topography features provide clues for the mode of interaction of adamantane with benzene.
Volume 132, 2020
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