Open AccessStructure Conformation, Vibrational Properties, NLO Activity, HOMO-LUMO and Thermodynamic Parameters of Dinicotinic Acid Using Experimental and Theoretical Approach
Publication year - 2021
Publication title -
biointerface research in applied chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.216
H-Index - 11
ISSN - 2069-5837
DOI - 10.33263/briac123.27522761
Subject(s) - homo/lumo , raman spectroscopy , molecule , molecular vibration , valence (chemistry) , chemistry , force field (fiction) , computational chemistry , materials science , physics , quantum mechanics , organic chemistry
In the present study, the Dinicotinic acid was characterized by FTIR and FT-Raman spectra in the range of 4000-450 and 4000-50 cm-1. The most stable molecular structure and optimized geometrical parameters are calculated using DFT studies. Normal Co-ordinate Analysis (NCA) was studied out by solving Inverse Vibrational Problem using 74-valence force field calculations using overlay least square technique. It reproduces into 35 fundamental frequencies with an rms error of 9.28 cm-1 in the zero-order calculations. Based on PED, vibrational modes are assigned for this molecule. The energy of HOMO & LUMO, NLO parameters, and thermodynamic parameters were computed.