Spectroscopic and quantum chemical studies on bromopyrazone

被引：28

作者：

Gokce, Halil ^{[1
]}

Bahceli, Semiha ^{[2
]}

机构：

[1] Giresun Univ, Vocat High Sch Hlth Serv, TR-28200 Giresun, Turkey

[2] Suleyman Demirel Univ, Fac Arts & Sci, Dept Phys, TR-32260 Isparta, Turkey

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2014年 / 133卷

关键词：

Bromopyrazone; Vibrational spectroscopy; UV-vis; spectroscopy; DFT calculations; Electronic properties; DENSITY-FUNCTIONAL THEORY; FT-RAMAN; MOLECULAR-STRUCTURE; BROMOBENZENE DERIVATIVES; VIBRATIONAL ASSIGNMENTS; NMR-SPECTRA; IR; DFT; CHLOROBENZENE; PYRIDAZINONE;

D O I：

10.1016/j.saa.2014.06.025

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

In this study, the FT-IR, micro-Raman and UV-vis. spectra of bromopyrazone molecule, C10H8BrN3O, (with synonym,1-phenyl-4-amino-5-bromopyridazon-(6) or 5-amino-4-bromo-2-phenyl-3(2H)-pyridazinone) were recorded experimentally. The molecular structure, vibrational wavenumbers, electronic transition absorption wavelengths in ethanol solvent, HOMOs and LUMOs analyses, molecular electrostatic potential (MEP), natural bond orbitals (NBO), nonlinear optical (NLO) properties and atomic charges of bromopyrazone molecule have been calculated by using DFT/B3LYP method with 6-311++G(d,p) basis set in ground state. The obtained results show that the calculated vibrational frequencies and UV-vis. values are in a good agreement with experimental data. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：741 / 751

页数：11

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