Conformational analysis and comparison between theoretical and experimental vibration spectra for isocyanate species on Ag/Al2O3 catalyst

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	Conformational analysis and comparison between theoretical and experimental vibration spectra for isocyanate species on Ag/Al2O3 catalyst
	Gao, HW; He, H
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	2005
卷号	61 期号:6 页码:1233-1238
关键词	DFT structure NCO intermediate vibrational spectrum DRIFFS
英文摘要	Density functional theory (DFT) calculations were performed to study the structure and vibrational frequencies of the intermediate for the isocyanate (NCO) surface species on Ag/Al2O3 Catalyst using the GAUSSIAN 98 suite of programs. Thermal decomposition of adsorbed CH3NO2 species leads to the formation of two types of NCO species (NCO on Ag and NCO on Al2O3) above 298 K. In order to investigate the reaction mechanism. we have designed the calculated models (a-g) for the NCO intermediate. Through the analysis of the vibration mode and the vibration frequency of the calculated models (a-g), we conclude that there is an excellent agreement between the calculated vibration spectrum of the model (e) containing the -Ag-NCO group or model (g) containing the -Al-NCO group and the experimental vibration spectrum. (c) 2004 Elsevier B.V. All rights reserved.
学科主题	Spectroscopy
研究领域[WOS]	Spectroscopy
WOS记录号	WOS:000227852200030
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/23123]
专题	生态环境研究中心_大气环境科学实验室
推荐引用方式 GB/T 7714	Gao, HW,He, H. Conformational analysis and comparison between theoretical and experimental vibration spectra for isocyanate species on Ag/Al2O3 catalyst[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2005,61(6):1233-1238.
APA	Gao, HW,&He, H.(2005).Conformational analysis and comparison between theoretical and experimental vibration spectra for isocyanate species on Ag/Al2O3 catalyst.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,61(6),1233-1238.
MLA	Gao, HW,et al."Conformational analysis and comparison between theoretical and experimental vibration spectra for isocyanate species on Ag/Al2O3 catalyst".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 61.6(2005):1233-1238.