N K Ray
Articles written in Journal of Chemical Sciences
Volume 88 Issue 5 October 1979 pp 367-370 Physical and Theoretical
Floating spherical Gaussian orbital model is used to discuss the average electric polarisabilities and magnetic susceptibilities of a series of hydrocarbons. It has been noticed that the core contributions are negligibly small and these quantities (average electric polarisabilities and magnetic susceptibilities) can be well estimated from contributions localised on bond Gaussians.
Volume 106 Issue 2 April 1994 pp 163-168
The parametric method three (PM3) has been used to predict the optimized geometries of the transition state involved in the tautomerization process of 2-pyridone, its 6-chloro derivative and carbostyril. The estimated activation energies for the hydrogen shift of the three compounds are 41.2, 41.3 and 44.9 kcal mol−1, respectively. The effect of polar solvents on the tautomerization process has been discussed by consideration of the calculated dipole moments for the reactant, the transition state and the product. Examination of OH and NH bond orders reveals a point of inflection in each case in the vicinity of the transition state.
Volume 134, 2022
Continuous Article Publishing mode
Click here for Editorial Note on CAP Mode