Two novel species, (methoxycarbonyl)sulfenyl thiocyanate and (methoxycarbonyl)sulfenyl selenocyanate: Spectroscopic characterization by photoelectron spectroscopy and quantum chemical investigation

doi:10.1002/ejic.200700455

CORC > 化学研究所 > 中国科学院化学研究所

	Two novel species, (methoxycarbonyl)sulfenyl thiocyanate and (methoxycarbonyl)sulfenyl selenocyanate: Spectroscopic characterization by photoelectron spectroscopy and quantum chemical investigation
	Du, Lin ; Yao, Li ; Ge, Maofa
刊名	EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
	2007-10-01
期号	28 页码:4514-4519
关键词	Ab Initio Calculations Dichalcogens Electronic Structure Photoelectron Spectroscopy
ISSN号	1434-1948
DOI	10.1002/ejic.200700455
英文摘要	Two novel dichalcogens, (methoxycarbonyl)sulfenyl thiocyanate, CH3OC(O)SSCN, and (methoxycarbonyl)sulfenyl selenocyanate, CH3OC(O)SSeCN have been generated in a convenient way by gas-solid reactions between CH3OC(O)SCl and AgSCN or AgSeCN. Photoelectron spectroscopy and theoretical calculations have been performed to investigate their electronic and geometrical structures. Both compounds are theoretically predicted to prefer gauche structure as the most stable conformation. In CH3OC(O)SSCN, the S-S bond length and the dihedral angle around the S-S bond for the most stable conformer are 2.075 angstrom and 80.5 degrees, respectively. And the S-Se bond length and the dihedral angle around the S-Se bond in CH3OC(O)SSeCN are predicted to be 2.210 angstrom and 80.4 degrees, respectively. The first vertical ionization energies of CH3OC(O)SSCN and CH3OC(O)SSeCN are determined to be 10.19 and 9.84 eV, respectively. The HOMOs correspond to the electron mainly localized on the S 3p or Se 4p lone pair MOs: {38a(n(S(SCN)))}(-1) and {47a(n(Se))}(-1), respectively. ((c) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007).
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000250169500014
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/60913]
专题	中国科学院化学研究所
通讯作者	Ge, Maofa
作者单位	1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Du, Lin,Yao, Li,Ge, Maofa. Two novel species, (methoxycarbonyl)sulfenyl thiocyanate and (methoxycarbonyl)sulfenyl selenocyanate: Spectroscopic characterization by photoelectron spectroscopy and quantum chemical investigation[J]. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY,2007(28):4514-4519.
APA	Du, Lin,Yao, Li,&Ge, Maofa.(2007).Two novel species, (methoxycarbonyl)sulfenyl thiocyanate and (methoxycarbonyl)sulfenyl selenocyanate: Spectroscopic characterization by photoelectron spectroscopy and quantum chemical investigation.EUROPEAN JOURNAL OF INORGANIC CHEMISTRY(28),4514-4519.
MLA	Du, Lin,et al."Two novel species, (methoxycarbonyl)sulfenyl thiocyanate and (methoxycarbonyl)sulfenyl selenocyanate: Spectroscopic characterization by photoelectron spectroscopy and quantum chemical investigation".EUROPEAN JOURNAL OF INORGANIC CHEMISTRY .28(2007):4514-4519.