Abstract
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.
Publisher
AMG Transcend Association
Subject
Molecular Biology,Molecular Medicine,Biochemistry,Biotechnology
Cited by
3 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献