B3LYP, M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes
This paper is focused on the examination of the bonding properties of a series of [M(NHC) 2 X 2 ] (M = nd 8 transition metal; X = Cl, Br and I) complexes in normal, abnormal and mixed C ∩ C coordination modes. Structures have been optimised in gas phase using B3LYP, M06 and P3BW91 functionals. Two b...
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Published in | Journal of molecular modeling Vol. 26; no. 9; p. 246 |
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Main Authors | , , , , , , |
Format | Journal Article |
Language | English |
Published |
Berlin/Heidelberg
Springer Berlin Heidelberg
2020
Springer Nature B.V |
Subjects | |
Online Access | Get full text |
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