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

页码：2752 / 2761

页数：10

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