Infrared Spectroscopic and Theoretical Studies on the OMF2 and OMF (M = Cr, Mo, W) Molecules in Solid Argon
Wei, R; Li, QN; Gong, Y; Andrews, L; Fang, ZT; Thanthiriwatte, KS; Vasiliu, M; Dixon, DA
2017
发表期刊JOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
卷号121期号:40页码:7603-7612
文章类型期刊论文
摘要Group 6 metal oxide fluoride molecules in the form of OMF2 and OMF (M = Cr, Mo, W) were prepared via the reactions of laser-ablated metal atoms and OF2 in excess argon. Product identifications were performed by using infrared spectroscopy, (OF2)-O-18 samples, and electronic structure calculations. Reactions of group 6 metal atoms and OF2 resulted in the formation of ternary OCrF2, OMoF2, and OWF2 molecules with C-2v symmetry in which the tetravalent metal center is coordinated by one oxygen and two fluorine atoms. Both OCrF, and OMoF2 are computed to possess triplet ground states, and a closed shell singlet is the ground state for OWF2. Triatomic OCrF, OMoF, and OWF molecules were also observed during sample deposition. All three molecules were computed to have a bent geometry and quartet ground state. A bonding analysis showed that the OMF2 molecules have highly ionic M-F bonds. (OCrF2)-O-3 and (OMoF2)-O-3 have an M-O double bond composed of a sigma bond and a pi bond. (OWF2)-O-1 has an M-O triple bond consisting of a a bond, a pi bond, and a highly delocalized 0 lone pair forming the other pi bond. The M-O bonds in the OMF compounds have triple-bond character for all three metals.
关键词Coupled-cluster Theory Chromyl Fluoride Matrix-isolation Oxide Tetrafluoride Triple Excitations Oxygen Difluoride Quantum-chemistry Oxidation-state Wave-functions Atoms
DOI10.1021/acs.jpca.7b08088
关键词[WOS]COUPLED-CLUSTER THEORY ; CHROMYL FLUORIDE ; MATRIX-ISOLATION ; OXIDE TETRAFLUORIDE ; TRIPLE EXCITATIONS ; OXYGEN DIFLUORIDE ; QUANTUM-CHEMISTRY ; OXIDATION-STATE ; WAVE-FUNCTIONS ; ATOMS
收录类别SCI
语种英语
WOS记录号WOS:000413131300019
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文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/28702
专题中科院上海应用物理研究所2011-2018年
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Wei, R,Li, QN,Gong, Y,et al. Infrared Spectroscopic and Theoretical Studies on the OMF2 and OMF (M = Cr, Mo, W) Molecules in Solid Argon[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(40):7603-7612.
APA Wei, R.,Li, QN.,Gong, Y.,Andrews, L.,Fang, ZT.,...&Dixon, DA.(2017).Infrared Spectroscopic and Theoretical Studies on the OMF2 and OMF (M = Cr, Mo, W) Molecules in Solid Argon.JOURNAL OF PHYSICAL CHEMISTRY A,121(40),7603-7612.
MLA Wei, R,et al."Infrared Spectroscopic and Theoretical Studies on the OMF2 and OMF (M = Cr, Mo, W) Molecules in Solid Argon".JOURNAL OF PHYSICAL CHEMISTRY A 121.40(2017):7603-7612.
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