Structure Conformation, Vibrational Properties, NLO Activity, HOMO-LUMO and Thermodynamic Parameters of Dinicotinic Acid Using Experimental and Theoretical Approach

被引:3
作者
Ramesh, Gaddam [1 ]
Venkateshwarlu, Chinnala [2 ]
Rajashekar, Katla [3 ]
Vinod, Guguloth [3 ]
Naresh, Banoth [3 ]
Harikishan, Guguloth [3 ]
Naik, Jarupula Laxman [1 ]
机构
[1] Satavahana Univ, Univ PG Coll, Dept Phys, Godavarikhani 505209, Telangana, India
[2] Osmania Univ, Dept Phys, UCSS, Hyderabad, Telangana, India
[3] Osmania Univ, Dept Phys, Hyderabad, Telangana, India
来源
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY | 2022年 / 12卷 / 03期
关键词
35PDICA; FT-IR; FT-Raman; DFT; NLO properties; HOMO-LUMO; SPECTROSCOPIC FT-IR; MOLECULAR-STRUCTURE; NBO ANALYSIS; DIPICOLINIC ACID; RAMAN; SPECTRA; DFT; HYPERPOLARIZABILITY; NMR;
D O I
10.33263/BRIAC123.27522761
中图分类号
O69 [应用化学];
学科分类号
081704 ;
摘要
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.
引用
收藏
页码:2752 / 2761
页数:10
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