Journal Title
Title of Journal: J Mol Model
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Abbravation: Journal of Molecular Modeling
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Publisher
Springer Berlin Heidelberg
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Authors: Bing Xu QianShu Li Yaoming Xie R Bruce King
Publish Date: 2016/06/16
Volume: 22, Issue: 7, Pages: 157-
Abstract
The geometries and thermochemistry of Re2NO4CO n n = 4 3 2 1 0 structures isovalent with the binuclear cobalt carbonyls Co2CO n+4 have been examined using density functional theory Eight lowenergy Re2NO4CO4 structures all with formal Re–Re single bonds lie within 6 kcal mol−1 of the global minimum These eight structures include unbridged structures as well as structures with two bridging NO groups but no structures with bridging CO groups Similarly five lowenergy Re2NO4CO3 structures all with formal Re=Re double bonds lie within 6 kcal mol−1 of the global minimum Again these five structures include unbridged structures as well as structures with one or two bridging NO groups but no structures with bridging CO groups The Re2NO4CO n n = 4 3 appear to be fluxional systems similar to the wellknown Co2CO8 for which doubly bridged and unbridged structures have approximately the same energies The lowest energy Re2NO4CO2 structures have formal Re=Re double bonds including a structure with a fiveelectron donor bridging η2μNO group Isomeric Re2NO4CO2 structures with formal Re≡Re triple bonds lie approximately ∼10 kcal mol−1 above the global minimum For the more highly unsaturated Re2NO4CO and Re2NO4 systems the lowest energy structures have formal Re≡Re triple bonds of length ∼26 Å Higher energy Re2NO4CO structures have shorter Re–Re distances of length ∼25 Å suggesting formal quadruple bondsThe geometries and thermochemistry of Re2NO4CO n n = 4 3 2 1 0 structures isovalent with the binuclear cobalt carbonyls Co2CO n+4 have been examined using density functional theory A number of energetically closely spaced Re2NO4CO4 and Re2NO4CO3 structures are found including unbridged and NObridged structures but no CObridged structures The Re2NO4CO n n = 2 1 0 systems provide examples of Re–Re multiple bonds of orders ranging from 2 to 4
Keywords:
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