| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7807426 | Journal of Molecular Structure | 2018 | 70 Pages |
Abstract
Raman and IR technique have been used to study the vibrational wave numbers. All the normal modes have been assigned and the scaled theoretical results found to be in a good agreement with the experimental findings. The molecular parameters, i.e. the bond lengths and bond angles have been calculated to gain more insights of this molecule. HOMO-LUMO energy gap is also calculated in order to study the electrical properties of the biomolecule. The study is extended to calculate the Natural Bond Orbital and different thermo-dynamical parameters.125
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Mukunda Madhab Borah, Th. Gomti Devi,