Calculations of the Bond Dissociation Energies for NO<Subscript>2</Subscript> Scission in Some Nitro Compounds期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Calculations of the Bond Dissociation Energies for NO2 Scission in Some Nitro Compounds

Authors:	Juxiang?Shao,Xinlu?Cheng author-information" > author-information__contact u-icon-before" > mailto:chengxl@scu.edu.cn" title=" chengxl@scu.edu.cn" itemprop=" email" data-track=" click" data-track-action=" Email author" data-track-label=" " >Email author,Xiangdong?Yang

Affiliation:	(1) Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, People’s Republic of China;(2) Center of Laboratory, Yibin University, YiBin, 644007, People’s Republic of China

Abstract:	The X(C,N,O)—NO₂ bond dissociation energy (BDE) for CH₃NO₂, C₂H₃NO₂, C₂H₅NO₂, HONO₂, CH₃ONO₂, C₂H₅ONO₂, NH₂NO₂, (CH₃)₂NNO₂ are computed using the DFT (B3LYP, B3PW91), the single and double-coupled cluster excited (CCSD), and the complete basis set (CBS-Q) methods, with the 6-311G^** and cc-pVDZ basis sets. By comparing the computed energies and experimental results, we find that the DFT method can not give good results of BDE, but, the BDEs generated by the CCSD/cc-pVDZ, CBS-Q are in good agreement with experimental values.

Keywords:	Bond dissociation energy DFT CCSD method CBS-Q model nitro compounds
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