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- W2014379719 abstract "Abstract Optimization of structures for the highly unsaturated binuclear rhenium carbonyl nitrosyls Re 2 (NO) 2 (CO) n ( n = 5, 4) using the MPW1PW91 and BP86 methods of density functional theory indicate complicated potential energy surfaces with eight singlet and three triplet energetically accessible structures for Re 2 (NO) 2 (CO) 5 and 11 singlet and six triplet energetically accessible structures for Re 2 (NO) 2 (CO) 4 . The lowest energy structure for Re 2 (NO) 2 (CO) 5 is a singlet predicted to have two bridging nitrosyl groups and a formal ReRe triple bond to give both rhenium atoms the favored 18‐electron configuration. However, other relatively low‐energy structures for Re 2 (NO) 2 (CO) 5 are found with five‐electron donor bridging nitrosyl groups, four‐electron donor bridging carbonyl groups, and coordinatively unsaturated rheniumatoms. The lowest energy structures for Re 2 (NO) 2 (CO) 4 are predicted to be unbridged structures having rhenium–rhenium distances short enough for formal triple or even quadruple bonds. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009" @default.
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- W2014379719 date "2009-01-01" @default.
- W2014379719 modified "2023-09-26" @default.
- W2014379719 title "The interplay between metal-metal bonds, four-electron donor carbonyl groups, and five-electron donor nitrosyl groups in highly unsaturated binuclear rhenium carbonyl nitrosyls" @default.
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- W2014379719 doi "https://doi.org/10.1002/qua.22171" @default.
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