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- W2024618703 abstract "The commercially available molecular mechanics package PCMODEL, which has been shown to be very useful for determining conformational energy profiles for rotation of σ-bonded ligands, cannot be utilized to determine barriers to rotation of π-bonded ligands because of limitations in the way the π-bonding interactions are defined. This paper describes a partially successful modification of the dihedral driver of PCMODEL that makes possible reasonable calculations of the conformational energy profiles for rotation of the π-bonded arene ligands in the compounds (η 6 -arene)Cr(CO) 2 (PPh 3 ) (arene = C 6 H 6 , C 6 Me 6 ) and of the π-bonded ethylene ligands in [PtCl 3 (η 2 -CH 2 =CH 2 )] − and [(η 5 -C 5 H 5 )Re(NO)(PPh 3 )(η 2 -CH 2 =CH 2 )] + . The steric barriers to ethylene rotation in the latter two complexes were found to be small relative to the electronic barriers to ligand rotation. Keywords: molecular mechanics, olefin rotation, conformational energy profile." @default.
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- W2024618703 date "1995-07-01" @default.
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- W2024618703 title "Extensions of the applicability of the MMX molecular modelling system to determination of barriers to rotation of π-bonded ligands" @default.
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- W2024618703 doi "https://doi.org/10.1139/v95-133" @default.
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