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Vol. 31 No. 4 (2019): Vol 31 Issue 4

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Applicability of NBO and AIM Topology Analyses to Chemical Bonding in Some Diacetylplatinum(II) Complexes

https://doi.org/10.14233/ajchem.2019.21806
Saied M. Soliman1
1Department of Chemistry, Rabigh College of Science and Art, King Abdulaziz University, P.O. Box 344, Rabigh 21911, Saudi Arabia 2Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321, Egypt 3Department of Environmental and Occupational Medicine, National Research Centre, Cairo 12311, Egypt *Corresponding authors: E-mail: saied1soliman@yahoo.com; mfouad74@yahoo.com
Mohamed M. Zaid1
1Department of Chemistry, Rabigh College of Science and Art, King Abdulaziz University, P.O. Box 344, Rabigh 21911, Saudi Arabia 2Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321, Egypt 3Department of Environmental and Occupational Medicine, National Research Centre, Cairo 12311, Egypt *Corresponding authors: E-mail: saied1soliman@yahoo.com; mfouad74@yahoo.com

Asian Journal of Chemistry, Vol. 31 No. 4 (2019): Vol 31 Issue 4

Abstract

The geometrical structures of six square-planar diacetylplatinum(II) complexes ([Pt(Ac)2L], L = hydrazine-type ligand) were calculated using six (B3LYP, CAM-B3LYP, B3PW91, M06, M06HF and PBE) DFT methods and one post-Hartree–Fock (MP2) method combined with 6-31G(d,p) basis sets for nonmetal atoms and LANL2DZ for Pt. Using percent relative errors, M06HF and MP2 are best for predicting Pt–N bond distances, but worst for Pt–C bond distances, whereas B3PW91 is best. Pt–N(pyridine) bonds have higher electron density at the bond critical points than Pt–N(hydrazone) bonds, and the former are more covalent than the latter. Further, Pt–C bonds trans to hydrazone moieties are more covalent than Pt–C bonds trans to Pt–N(pyridine) bonds. Pt–C bonds are mainly due to Pt→Ac back donation rather than Ac→Pt donation; σ-bonding is less important in this case, consistent with the high π-acidity and strong trans effect of acetyl groups. In contrast, Pt→N back donation is negligible and Pt–N bonds are mainly due to N→Pt σ-donation, which stabilizes trans Pt–C bonds

Keywords

Pt–C bonds Pt–N bonds B3PW91 NBO AIM Topology analysis Acetyl ligands
M. Soliman1, S., & M. Zaid1, M. (2019). Applicability of NBO and AIM Topology Analyses to Chemical Bonding in Some Diacetylplatinum(II) Complexes. Asian Journal of Chemistry, 31(4), 925–937. https://doi.org/10.14233/ajchem.2019.21806
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