Document Detail

Effects of bidentate coordination on the molecular properties rapta-C based complex using theoretical approach.
MedLine Citation:
PMID:  23187687     Owner:  NLM     Status:  Publisher    
In this work several quantum properties including the NEDA and QTAIM are computed on three models of rapta-C complexes using DFT with hybrid functional and basis set with ECP and without ECP. Several interesting correlations within the observed properties and also with the reported experimental behaviors of these complexes including their biological activities are presented. The study shows that the stability of the two complexes with bidentate ligands is associated with their high hydrogen bonding stability and existence of stronger non-covalent metal-ligand bonds. The energy decomposition analysis indicated that inter-atomic interactions in the three forms of rapta-C complexes and their stability are governed by the charge transfer term with significant contributions from polarization and electrostatic terms. The higher stability of complex 1 and 2 over 3 comes from the lower exchange repulsion and higher polarization contributions to their stability which agrees perfectly with the experimental observation. Our results provide insight into the nature of intramolecular forces that influence the structural stability of the three complexes.
Adebayo A Adeniyi; Peter A Ajibade
Related Documents :
24051287 - Enhancing photoluminescent behavior of 2-(naphthalen-1-yl)-1,4,5-triphenyl-1h-imidazole...
20404437 - Orthorhombic sphere packings. iii. trivariant lattice complexes with mirror symmetry.
24713627 - Magnetic ordered states induced by interparticle magnetostatic interaction in α-fe/au ...
15964017 - The 5a structure of heterologously expressed plant aquaporin sopip2;1.
24316847 - Purification, crystallization and preliminary crystallographic analysis of the ligand-b...
21559397 - Strength of hydrogen bond network takes crucial roles in the dissociation process of in...
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-28
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-28     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Department of Chemistry, University of Fort Hare, Private Bag X1314, Alice, 5700, South Africa.
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:  Cytotoxic effect and molecular docking of 4-ethoxycarbonylmethyl-1-(piperidin-4-ylcarbonyl)-thiosemi...
Next Document:  Recent advances in taxanes for the first-line treatment of advanced non-small cell lung cancer.