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• 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 [...]

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