Experimental and DFT studies on the vibrational, electronic spectra and NBO analysis of thiamethoxam

被引：18

作者：

Zhang, Fang ^{[1
]}

Zhang, Yu ^{[2
]}

Ni, Haiwei ^{[1
]}

Ma, Kuirong ^{[2
]}

Li, Rongqing ^{[2
]}

机构：

[1] Ningxia Univ, Sch Chem Engn, Ningxia 210094, Peoples R China

[2] Huaiyin Normal Univ, Huaian Key Lab Photoelect Convers & Energy Storag, Jiangsu Key Lab Chem Low Dimens Mat, Sch Chem & Chem Engn, Huaian 223300, Jiangsu, Peoples R China

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2014年 / 118卷

基金：

美国国家科学基金会;

关键词：

Thiamethoxam; Vibrational spectra; Electronic spectra; NBO; Density functional theory (DFT); NEONICOTINOID INSECTICIDES; CHEMICAL-REACTIVITY; CHARGE-DENSITY; FT-IR; TOXICITY; THERMOCHEMISTRY; IMMUNOASSAY; SELECTIVITY; MECHANISMS; DESCRIPTOR;

D O I：

10.1016/j.saa.2013.08.076

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Vibrational and electronic spectral measurements were performed for 3-(2-chloro-1,3-thiazol-5-ylmethyl)-5-methyl-1,3,5-oxadiazinan-4-ylidene(nitro) amine (thiamethoxam). Optimized geometrical structure and harmonic vibrational frequencies were calculated with ab initio RHF and DFT (B3LYP, CAM-B3LYP, M06 and PBE1PBE) methods with 6-311++G (d, p) basis set. Complete assignments of the observed spectra were proposed. The absorption spectra of the compound were computed in gas-phase using TD-B3LYP/6-311++G (d, p) approach and H2O solution using PCM-TD-B3LYP/6-311++G (d, p) approach. The calculated results matched well with the experimental values. Temperature dependence of thermodynamic parameters in the range of 100-1000 K were determined. The bond orbital occupancies, contribution from parent natural bond orbital (NBO), the natural atomic hybrids was discussed. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：162 / 171

页数：10

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