Matrix Infrared Spectra of Manganese and Iron Isocyanide Complexes
Chen, XT; Li, QNA; Andrews, L; Gong, Y
2017
发表期刊JOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
卷号121期号:46页码:8835-8842
文章类型期刊论文
摘要Mono and diisocyanide complexes of manganese and iron were prepared via the reactions of laser-ablated manganese and iron atoms with (CN)(2) in an argon matrix. Product identifications were performed based on the characteristic infrared absorptions from isotopically labeled (CN)(2) experiments as compared with computed values for both cyanides and isocyanides. Manganese atoms reacted with (CN)(2) to produce Mn(NC)(2) upon lambda > 220 nm irradiation, during which MnNc was formed mainly as a result of the photoinduced decomposition of Mn(NC)(2). Similar reaction products FeNC and Fe(NC)(2) were formed during the reactions of Fe and (CN)(2). All the product molecules together with the unobserved cyanide isomers were predicted to have linear geometries at the B3LYP level of theory. The cyanide complexes of manganese and iron were computed to be more stable than the isocyanide isomers with energy differences between 0.4 and 4 kcal/mol at the CCSD(T) level. Although manganese and iron cyanide molecules are slightly more stable according to the theory, no absorption can be assigned to these isomers in the region above the isocyanides possibly due to their low infrared intensities.
关键词Density-functional Calculations Electronic Ground-state Gaussian-basis Sets Molecular Calculations Transition-metals Hydrogen-cyanide Solid Argon Atoms Fenc Fecn
DOI10.1021/acs.jpca.7b09241
关键词[WOS]DENSITY-FUNCTIONAL CALCULATIONS ; ELECTRONIC GROUND-STATE ; GAUSSIAN-BASIS SETS ; MOLECULAR CALCULATIONS ; TRANSITION-METALS ; HYDROGEN-CYANIDE ; SOLID ARGON ; ATOMS ; FENC ; FECN
收录类别SCI
语种英语
WOS记录号WOS:000416495300011
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文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/28726
专题中科院上海应用物理研究所2011-2018年
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Chen, XT,Li, QNA,Andrews, L,et al. Matrix Infrared Spectra of Manganese and Iron Isocyanide Complexes[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(46):8835-8842.
APA Chen, XT,Li, QNA,Andrews, L,&Gong, Y.(2017).Matrix Infrared Spectra of Manganese and Iron Isocyanide Complexes.JOURNAL OF PHYSICAL CHEMISTRY A,121(46),8835-8842.
MLA Chen, XT,et al."Matrix Infrared Spectra of Manganese and Iron Isocyanide Complexes".JOURNAL OF PHYSICAL CHEMISTRY A 121.46(2017):8835-8842.
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