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

Tran Duc Sy, Huynh Thi Phuong Loan, Dang Tan Hiep, Pham Van Tat, Duong Tuan Quang, Nguyen Thi Ai Nhung


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 s-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.


N-heterocyclic tetrylene, bond dissociation energy, quantum chemical calculations, bonding analysis


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