In-Depth Investigation of a Donor-Acceptor Interaction on the Heavy-Group-14@Group-13-Diyls in Transition-Metal Tetrylone Complexes: Structure, Bonding, and Property.

Autor: Loan HTP; Department of Chemistry, University of Sciences, Hue University, Hue City 530000, Vietnam., Bui TQ; Department of Chemistry, University of Sciences, Hue University, Hue City 530000, Vietnam., My TTA; Department of Chemistry, University of Sciences, Hue University, Hue City 530000, Vietnam., Hai NTT; Department of Chemistry, University of Sciences, Hue University, Hue City 530000, Vietnam., Quang DT; Department of Chemistry, University of Education, Hue University, Hue City 530000, Vietnam., Tat PV; Institute of Development and Applied Economics, Hoa Sen University, Ho Chi Minh City 700000, Vietnam., Hiep DT; Office of Academic Affairs, HCMC University of Food Industry, Ho Chi Minh City 700000, Vietnam., Trung NT; Laboratory of Computational Chemistry and Modeling, Faculty of Natural Sciences, Quy Nhon University, Quy Nhon City 590000, Vietnam., Quy PT; Department of Natural Sciences & Technology, Tay Nguyen University, Buon Ma Thuot City 630000, Vietnam., Nhung NTA; Department of Chemistry, University of Sciences, Hue University, Hue City 530000, Vietnam.
Jazyk: angličtina
Zdroj: ACS omega [ACS Omega] 2020 Aug 14; Vol. 5 (33), pp. 21271-21287. Date of Electronic Publication: 2020 Aug 14 (Print Publication: 2020).
DOI: 10.1021/acsomega.0c03237
Abstrakt: Stabilization for tetrylone complexes, which carry ylidone(0) ligands [(CO) 5 W-X (YCp*) 2 ] (X = Ge, Sn, Pb; Y = B-Tl), has become an active theoretical research because of their promising application. Structure, bonding, and quantum properties of the transition-metal donor-acceptor complexes were theoretically investigated at the level of theory BP86 with several types of basis sets including SVP, TZVPP, and TZ2P+. The optimized structures reveal that all ligands X (YCp*) 2 are strongly bonded in tilted modes to the metal fragment W(CO) 5 , and Cp* rings are mainly η 5 -bonded to atom X. DFT-based bonding analysis results in an implication that the stability of W-X bond strength primarily stems from the donation (CO) 5 W ← X(YCp*) 2 formed by both σ- and π-bondings and the electrostatic interaction Δ E elstat . The W-X bond possesses a considerable polarizability toward atom X, and analysis on its hybridization is either sp 2 -characteristic or mainly p-characteristic. EDA-NOCV-based results further imply that the ligands XY perform as significant σ-donors but minor π-donors. The visual simulations of NOCV pairs and the deformation densities assemble a comprehensive summary on different components of the chemical bond via σ- and π-types in the complexes. This work contributes to the literature as an in-depth overview on predicted molecular structures and quantum parameters of the complexes [(CO) 5 W-X(YCp*) 2 ] (X = Ge, Sn, Pb; Y = B-Tl), conducive to either further theoretical reference or extending experimental research.
Competing Interests: The authors declare no competing financial interest.
(Copyright © 2020 American Chemical Society.)
Databáze: MEDLINE
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