Document Detail

Atomic dipole polarization in charge-transfer complexes with halogen bonding.
MedLine Citation:
PMID:  23322002     Owner:  NLM     Status:  Publisher    
The polarization effects associated with halogen bonding for the series of charge-transfer complexes D(m)X-Y, where donor molecules D(m) = NH(3), H(2)O, H(2)S, C(2)H(4), CO and X-Y = Cl(2), ClF, Br(2), BrCl, ICl, I(2), are characterized in terms of the quantum theory of atoms in molecules using the B3LYP/6-311** Kohn-Sham wave functions. We study the electrostatic potential features of separate donor and acceptor molecules, the change in atomic charges as well as the atomic electric dipole moments and their components, and the intra-atomic electron density dipole polarization and the bonding dipole moments resulting from the electron density redistribution between the molecules in the charge-transfer complexes. The equation linking the most negative electrostatic potential values in the donor molecules and the most positive values in dihalogen molecules with the stretching force constants was found using two-factor regression. It is demonstrated that the dipole polarization of the acceptor atom mirrors the strength of halogen bonding in complexes in a series of different donors and acceptors. An exponential relationship between the magnitude of the total atomic electric dipole moment of the acceptor atom and the intermolecular stretching force constant is established for weakly bounded complexes.
E V Bartashevich; V G Tsirelson
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-16
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-16     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
South Ural State University, Chemistry Department, Lenin Avenue 76, Chelyabinsk, 454080, Russia.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  Gold-mediated selective cysteine modification of peptides using allenes.
Next Document:  Clustering and switching during a semantic verbal fluency test contribute to differential diagnosis ...