Archives

• 1. Comparative Study of Refractive Index Deviation and Molar Refraction Deviation for Predicting Molecular Interactions By-  Mohd. Aleem Khan1, Isht Vibhu2*, Vishal Singh Chandel3  
  ( Posted On : 14-03-2026 )

In this paper structure of Naphazoline is optimized with help of combination DFT/B3LYP method and 6-31G (d) basis set .Structure is fully optimized to minima without any symmetry constrains. Stability of Naphazoline can be analyses by zero-point energy, vibrational analysis and some other parameter. Chemical reactivity can be calculated with help of HOMO-LUMO gap. This gap of title molecule is lies on 13.54eV.Normal mode analysis can be calculated with animated view on gauss-view. It should noticed that calculated value lies some higher region than experimental ones so to remove this difficulty scaling factor use in this study. NLO properties state that this molecule shows optical behavior. Hyperpolarizibility of title molecule is 137 times higher than urea.

- Vijay Narayan Mishra1*, Anoop Kumar Pandey2, Saiful Islam Ansari1 *