Home | My Profile | Contact Us
Research Trends Products  |   order gateway  |   author gateway  |   editor gateway  
Register | Forgot Password

Author Resources
 Author Gateway
 Article submission guidelines

Editor Resources
 Editor/Referee Gateway

 Regional Subscription Agents/Distributors
Trends in Physical Chemistry   Volumes    Volume 15 
Hyperfine interactions and DFT study of the bonding in complexes of metal halides, interhalogen diatomics and SO3 with Lewis bases
O. Kh. Poleshchuk, A. V. Fateev, A. C. Legon, G. Frenking
Pages: 13 - 43
Number of pages: 31
Trends in Physical Chemistry
Volume 15 

Copyright © 2014 Research Trends. All rights reserved

Hyperfine coupling constants and the nature of the bonding has been studied by means of Density functional theory (DFT) calculations for a wide range of halogenide metal complexes of I, IV and V groups, halogen and interhalogen molecules and SO3 complexes with ligands of different donor ability. DFT using various functional (BHandHLYP, B3LYP, B3PW91, OPTX, PBE) was employed. The calculated geometrical parameters, rotational constants and vibrational frequencies are in good agreement with the data of microwave spectroscopy in the gas phase. The DFT methods in conjunction with the all-electron basis set DGDZVP and with the zeroth-order regular approximation (ZORA) approximation for relativistic effects give good results in calculating constants of quadrupole interactions of halogen, nitrogen and metal atoms. For the first time the correlations between charge transfer and bond energies in SO3 and halogen complexes were obtained. It has been shown that there exists difference between halogen and SO3 complexes on one hand and metal halogenides on the other hand. From electron partitioning analyses and Klopman’s approximation it follows that for the metal and interhalogen complexes the electrostatic bonding is predominant while for SO3 complexes there is a large contribution from covalent bonding.

Buy this Article


Buy this article
Buy this volume
Subscribe to this title
Shopping Cart

Quick Links
Search Products
Browse in Alphabetical Order : Journals
Browse by Subject Classification : Journals

Ordering Information Ordering Information
Downloadable forms Downloadable Forms