tailieunhanh - A quantum chemical computation insight into the donor-acceptor bond interaction of silver complexes with tetrylene

The EDA-NOCV results indicate that the ligand NHE in complexes is strong -donors and very weak π donor. The NOCV pairs of the bonding show small π-back donation from the Ag to the NHEMe ligands. | Vietnam Journal of Chemistry, International Edition, 55(4): 438-445, 2017 DOI: A quantum chemical computation insight into the donor-acceptor bond interaction of silver complexes with tetrylene Tran Duc Sy1,5, Huynh Thi Phuong Loan2, Dang Tan Hiep3, Pham Van Tat4, Duong Tuan Quang5, Nguyen Thi Ai Nhung2* 1 Department of Chemistry, Quang Binh University 2 Department of Chemistry, Hue University of Sciences, Hue University 3 4 HCMC University of Food Industry, Faculty of Science and Technology, Hoa Sen University 5 Department of Chemistry, Hue University of Education, Hue University Received 11 February 2017; Accepted for publication 28 August 2017 Abstract We computationally investigate the nature of chemical bonding from linear to bent structures of N-heterocyclic carbene-analogues of silver complexes (called tetrylene) AgCl-NHEMe (Ag-NHE) with E = C – Pb using quantum chemical calculations at the BP86 level with the various basis sets def2-SVP, def2-TZVPP, and TZ2P+. The geometry calculations find that the equilibrium structures of Ag-NHE system show major differences in the bonded orientation of NHPb ligand in Ag-NHPb compared with NHE ligands the slighter homologues Ag-NHE (E = C - Sn). The bond dissociation energy results show that the Ag-carbene bond in Ag-NHC is a strong bond and decreases from the slighter to the heavier homologues. The EDA-NOCV results indicate that the ligand NHE in complexes is strong -donors and very weak π donor. The NOCV pairs of the bonding show small π-back donation from the Ag to the NHEMe ligands. Keywords. N-heterocyclic tetrylene, bond dissociation energy, quantum chemical calculations, bonding analysis. 1. INTRODUCTION The first stable transition metal carbene complex was investigated in 1964 [1]; then the metal-ligand bonding in complexes of mixed carbene-halogen complexes (NHC-TMX with TM = Cu, Ag, Au and X = F – I) was published for using a charge decomposition analysis that was noticed