247 citations · 642 across the 18 of their papers we have counts for
7 papers · 1 filter
Host-Guest Interactions in ExBox4+
Ranjita Das, Pratim Kumar Chattaraj
The host-guest interaction between benzene or azine with the newly synthesized ExBox4+ complex is studied with the help of DFT. The solvent phase interaction energy is found to dec…
Electrophilicity Equalization Principle
Pratim Kumar Chattaraj, Santanab Giri, Soma Duley
A new electronic structure principle, viz., the principle of electrophilicity equalization is proposed. An analytical justification as well as a numerical support for the same is p…
A Multiphilic Descriptor for Chemical Reactivity and Selectivity
J. Padmanabhan, R. Parthasarathi, M. Elango +6
In line with the local philicity concept proposed by Chattaraj et al. (Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. A. 2003, 107, 4973) and a dual descriptor derived by T…
A Conceptual DFT Approach Towards Developing New QSTR Models
P. K. Chattaraj, D. R. Roy, S. Giri +4
Quantitative-structure-toxicity-relationship (QSTR) models are developed for predicting the toxicity (pIGC50) of 252 aliphatic compounds on Tetrahymena pyriformis. The single param…
Are Strong Bronsted Acids Necessarily Strong Lewis Acids?
K. Gupta, D. R. Roy, V. Subramanian +1
The Broensted and Lowry acid base theory is based on the capacity of proton donation or acceptance (in the presence or absence of a solvent) whereas the Lewis acid base theory is b…
An Atom Counting QSPR Protocol
S. Giri, D. R. Roy, P. Bultinck +2
A deceptively simple descriptor, viz. the number of carbon / non-hydrogenic atoms present in a molecule, is proposed for the development of useful quantitative-structure-property-r…