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Theoretical studies on structures, stability and nature of C → E (E = Si, Sn) bond in some derivatives of bitriazole-base NHC complexes with five-membered chelate rings

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Abstract

Theoretical studies including structural investigations, interaction energy, NBO and AIM analysis in some [Bis-NHC(R) → EBr2H2] (E = Si, Sn, (R = H, F, Cl, Br, CH3, CF3) complexes with bis-NHC(R) ligand(bitriazole-base NHC ligand) with five-membered chelate rings at both B3LYP and BP86 level using def2-TZVPP basis set have been reported. Initially, the interaction energy of the complexes was calculated at mentioned levels of theory. Among these compounds, those having electron donating substitutions (H and CH3) have greater interaction energy than those having electron-withdrawing substituents (F, Cl, Br, CF3). In continuation, the amount of charges of C and E atoms in the complexes, hybrid orbital types, Wiberg bond indices and HOMO molecular orbitals were calculated through NBO analysis. Also the AIM analyses were used to detect the presence of bond critical points (BCPs) of C → E bonds in the complexes with the AIM 2000 package. The data show that the C → E bonding interaction in complexes is partly covalent.

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Acknowledgments

The authors acknowledge the Bu-Ali Sina University Research Councils, and Iranian National Foundation of Elites (BMN) for support of this work.

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  1. Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran

    Mehdi Bayat & Negin Ahmadian

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  1. Mehdi Bayat
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  2. Negin Ahmadian
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Correspondence to Mehdi Bayat.

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Bayat, M., Ahmadian, N. Theoretical studies on structures, stability and nature of C → E (E = Si, Sn) bond in some derivatives of bitriazole-base NHC complexes with five-membered chelate rings. J IRAN CHEM SOC 13, 397–402 (2016). https://doi.org/10.1007/s13738-015-0748-z

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  • DOI: https://doi.org/10.1007/s13738-015-0748-z

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