Shridhar R Gadre
Articles written in Journal of Chemical Sciences
Volume 95 Issue 4 October 1985 pp 1- Letter
A new method to study intermolecular interactions via direct electron density measurements has been proposed. This approach involves the sum of constituent molecular electron densities as a reference rather than the usual sum of spherical atom densities for the evaluation of deformation densities. One may thus be able to focus specifically on the regions involving dominant intermolecular interactions such as hydrogen bonding, charge transfer, etc.
Volume 96 Issue 3-4 February 1986 pp 241-248
A new method to extract the Compton profile from the electron density has been proposed. The method is based on the nonlocal density approximation (
Volume 102 Issue 2 April 1990 pp 189-192 Rapid Communication
It has been rigorously established by means of classical electrostatic arguments, that molecular electrostatic potential maps are devoid of local maxima. This forms a generalization of the earlier works of Politzer and co-workers which were restricted to the case of atoms.
Volume 105 Issue 2 April 1993 pp 149-153 Rapid Communication
The momentum space perspective of a typical dissociative reaction viz. that of H2O along a
Volume 128 Issue 10 October 2016 pp 1519-1526 Perspective
The topographical analysis of molecular electron density (MED) and molecular electrostatic potential (MESP) offers insights into the bonding and reactivity patterns through the critical points (CPs) of these scalar fields. The MESP is found to be particularly useful for describing sites of electrophilic attack andweak intermolecular interactions. MESP is also shown to clearly distinguish between the lone pairs and π-delocalization. The concept of atoms in molecules (AIM) which has so far been primarily based on the gradients of MED, has recently been extended via the use of MESP. The portrayal of AIM through MESP clearly reveals the electron rich atoms in the molecule and also provides the details of the preferred direction of approach of an electrophile. This perspective briefly summarizes the prominent features of MESP topography and providesa future outlook.
Volume 130 Issue 5 May 2018 Article ID 0050
Quinones are known to perform diverse functions in a variety of biological and chemical processes as well as molecular electronics owing to their redox and protonation properties. Electrostatics chiefly governs intermolecular interaction behaviour of quinone states in such processes. The electronic distribution of aprototypical quinone, viz., p-benzoquinone, with its reduction and protonation states (BQS) is explored by molecular electrostatic potential (MESP) mapping using density functional theory. The reorganization of electronic distribution of BQS and their interaction with electrophiles are assessed for understanding themovement of ubiquinone in bacterial photosynthetic reaction centre, by calculating their binding energy with a model electrophile viz., lithium cation (Li +) at B3LYP/6-311+G(d,p) level of theory. The changes in the values of the MESP minima of BQS states alter their interacting behaviour towards Li + . A good correlation is found between the value of MESP minimum of BQS and the Li + binding strength at the respective site. To acquire more realistic picture of the proton transfer process to quinone with respect to its reduction state in thephotosynthetic reaction center, interaction of BQS with model protonated motifs of serine, histidine as well as NH +4 is explored. Further, the electronic conjugation of the reduced states of 9,10-anthraquinone is probed through MESP for understanding the switching nature of their electronic conductivity.
Volume 130 Issue 11 November 2018 Article ID 0159
The requirement of huge computational resources makes quantum chemical investigations on large molecules prohibitively difficult. In particular, calculating the vibrational IR/Raman spectra of large molecules employing correlated
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