The W-E BDEs trend in tetrylene complexes W5- NHEMe is opposite to that of the W5-EP2 complexes which decrease from the lighter to the heavier homologues. The NHEMe ligands are strong -donors and weak π-acceptors. NOCV pairs were used in a description of the chemical bond between the W(CO)5 fragment and the ligands in the transition-metal complexes and the results indicated that the NOCV pairs lead to very valuable description of the bonding situation of the fragment-ligand bond in complexes. | Vietnam Journal of Chemistry, International Edition, 54(4): 501-508, 2016 DOI: A comparison for donor-acceptor interactions between E(PH3)2 and NHEMe ligands (E = C to Pb) of W(CO)5 complexes using energy decomposition analysis method with natural orbitals for chemical valence theory Huynh Thi Phuong Loan1, Le Thi Hoa1, Duong Tuan Quang2, Tran Duc Sy3, Dang Tan Hiep4, Pham Van Tat5, Nguyen Thi Ai Nhung1* Department of Chemistry – Hue University of Sciences – Hue University, Hue City, Vietnam 1 Department of Chemistry – Hue University of Education – Hue University, Hue City, Vietnam 2 Department of Chemistry – Quang Binh University, Dong Hoi City, Vietnam 3 4 HCMC University of Food Industry, Ho Chi Minh City, Vietnam 5 Faculty of Science and Technology, Hoa Sen University, Ho Chi Minh City, Vietnam Received 17 March 2016; Accepted for publication 12 August 2016 Abstract Quantum chemical calculations at the BP86/TZ2P+ level of theory are performed for a comparison of density functional theory (DFT) between tetrylones [(CO)5W-{E(PH3)2}] (W5-EP2) and tetrylenes [(CO)5W-{NHEMe}] (W5NHEMe) when E = C to Pb. The EDA-NOCV results suggest that the W-E bond dissociation energies (BDEs) in tetrylone complexes increase from the lighter to the heavier homologues. The W-E bond dissociation energies (BDEs) trend in W5-EP2 comes from the increase in (CO)5W←E(PH3)2 donation and strong electrostatic attraction, and that the ligands E(PH3)2 (EP2) are strong -donors and very weak π-donors. The W-E BDEs trend in tetrylene complexes W5NHEMe is opposite to that of the W5-EP2 complexes which decrease from the lighter to the heavier homologues. The NHEMe ligands are strong -donors and weak π-acceptors. NOCV pairs were used in a description of the chemical bond between the W(CO)5 fragment and the ligands in the transition-metal complexes and the results indicated that the NOCV pairs lead to very valuable description of the bonding situation of the .
