Structures, Energies, and Bonding Analysis of Monoaurated Complexes with N-Heterocyclic Carbene and Analogues

Structures, Energies, and Bonding Analysis of Monoaurated Complexes with N-Heterocyclic Carbene and Analogues

In this work, we computationally investigated from quantum chemical calculations (DFT) at the BP86 level with the various basis sets def2-SVP, def2-TZVPP, and TZ2P+, chemical bonding issues of the recently described carbene-analogues gold(I) complexes AuCl-NHEMe (Au1-NHE) with E = C – Pb. The optimi...

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Bibliographic Details
Main Authors: T.A.N. NGUYEN, T.P.L. HUYNH, T.X.P. VO, T.H. TRAN, D.S. TRAN, T.H. DANG, T.Q. DUONG
Format: Article
Language:English
Published: Universiti Brunei Darussalam 2017-07-01
Series:ASEAN Journal on Science and Technology for Development
Subjects:
N-heterocyclic carbene ligands
bond dissociation energy
EDA-NOCV
gold
DFT calculations
Online Access:http://www.ajstd.org/index.php/ajstd/article/view/8

Internet

http://www.ajstd.org/index.php/ajstd/article/view/8

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