CAS OpenIR  > 中科院上海应用物理研究所2011-2018年
Matrix Infrared Spectra of Manganese and Iron Isocyanide Complexes
Chen, XT; Li, QNA; Andrews, L; Gong, Y
2017
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume121Issue:46Pages:8835-8842
Subtype期刊论文
AbstractMono 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.
KeywordDensity-functional Calculations Electronic Ground-state Gaussian-basis Sets Molecular Calculations Transition-metals Hydrogen-cyanide Solid Argon Atoms Fenc Fecn
DOI10.1021/acs.jpca.7b09241
WOS KeywordDENSITY-FUNCTIONAL CALCULATIONS ; ELECTRONIC GROUND-STATE ; GAUSSIAN-BASIS SETS ; MOLECULAR CALCULATIONS ; TRANSITION-METALS ; HYDROGEN-CYANIDE ; SOLID ARGON ; ATOMS ; FENC ; FECN
Indexed BySCI
Language英语
WOS IDWOS:000416495300011
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/28726
Collection中科院上海应用物理研究所2011-2018年
Recommended Citation
GB/T 7714
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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