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The Analysis of Os≡C Bond and Electric Field Influence on the Properties in the Osmium Carbyne Complex OsCl 3 (≡ CCH 2 CMe 3 )( PH 3 ) 2 : A Theoretical Insight
Author(s) -
Shamami Mostafa Khademi,
Ghiasi Reza
Publication year - 2017
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201700020
Subject(s) - chemistry , carbyne , osmium , bond energy , atomic orbital , homo/lumo , chemical bond , dipole , electric field , ligand field theory , computational chemistry , atomic physics , molecule , electron , ruthenium , physics , carbene , organic chemistry , quantum mechanics , catalysis , ion
In this paper, we study the effect of electric field on the dipole moment, electronic structure, and frontier orbital energy in the osmium carbyne complex OsCl 3 (≡ CCH 2 CMe 3 )( PH 3 ) 2 using MPW1PW91 quantum chemical computations. We demonstrate the nature of the chemical bond between the [ OsCl 3 ( PH 3 ) 2 ] − and [ CCH 2 CMe 3 ] + fragments through energy and charge decomposition analyses. We also estimate the percentage composition in terms of the specified groups of frontier orbitals for this complex to investigate the feature in the metal–ligand bonds. Quantum theory of atoms in molecules ( QTAIM ) is applied to elucidate the Os≡C bond in the complex. Also, the influence of external electric field on the energy, frontier orbital energies, and HOMO–LUMO gap values is analyzed.