Infrared Spectroscopic and Theoretical Studies of Group 3 Metal Isocyanide Molecules

doi:10.1021/acs.jpca.8b06810

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Infrared Spectroscopic and Theoretical Studies of Group 3 Metal Isocyanide Molecules
	Chen, XT ; Li, QNA ; Andrews, L ; Gong, Y
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2018
卷号	122 期号:35 页码:7099-7106
关键词	DENSITY-FUNCTIONAL CALCULATIONS PURE ROTATIONAL SPECTRUM GAUSSIAN-BASIS SETS DFT CALCULATIONS SOLID ARGON MATRIX PREPARATION TRANSITION-METALS WAVE-FUNCTIONS MH4-M ATOMS
ISSN号	1089-5639
DOI	10.1021/acs.jpca.8b06810
文献子类	期刊论文
英文摘要	A series of group 3 metal isocyanide complexes were prepared via the reactions of laser ablated scandium, yttrium, and lanthanum atoms with (CN)(2) in an argon matrix. The product structures were identified on the basis of their characteristic infrared absorptions from isotopically labeled (CN)(2) samples as well as the calculated frequencies and isotopic frequency ratios. Group 3 metal atoms reacted with (CN)(2) to form M(NC)(2) (M = Sc, Y, La) when the samples were subjected to lambda > 220 nm irradiation. Other products such as M(NC)(3) and MNC were produced together with M(NC)(2) through either the reactions of M(NC)(2) and (CN)2 or the loss of one CN ligand from M(NC)(2). CCSD(T)// B3LYP calculations reveal that ScNC possesses a (3)Delta ground state, while (1)Sigma(+) is most stable for YNC and LaNC. All of the M(NC)(2) and M(NC)(3) complexes were predicted to have doublet and singlet ground states, respectively. Group 3 metal cyanides are less stable than the isocyanides by at least 4 kcal/mol at the CCSD(T) level, and their C-N stretches are much weaker than the N-C stretches of the isocyanides. No absorption can be assigned to the M(CN)(x) complex, which would appear between 2100 and 2250 cm(-)(1).
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/30996]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
作者单位	1.Univ Virginia, Dept Chem, Charlottesville, VA 22904 USA 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Shanghai Inst Appl Phys, Dept Radiochem, Shanghai 201800, Peoples R China
推荐引用方式 GB/T 7714	Chen, XT,Li, QNA,Andrews, L,et al. Infrared Spectroscopic and Theoretical Studies of Group 3 Metal Isocyanide Molecules[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(35):7099-7106.
APA	Chen, XT,Li, QNA,Andrews, L,&Gong, Y.(2018).Infrared Spectroscopic and Theoretical Studies of Group 3 Metal Isocyanide Molecules.JOURNAL OF PHYSICAL CHEMISTRY A,122(35),7099-7106.
MLA	Chen, XT,et al."Infrared Spectroscopic and Theoretical Studies of Group 3 Metal Isocyanide Molecules".JOURNAL OF PHYSICAL CHEMISTRY A 122.35(2018):7099-7106.