Document Detail


Small carbides of third-row main group elements: structure and bonding in C(3)X compounds (X = K-Br).
MedLine Citation:
PMID:  23034393     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The molecular structures of third-row main group tricarbides C(3)X (X = K-Br) have been studied by quantum chemical methods. It is found that less electronegative elements (K, Ca, Ga, Ge) favor either fan or rhombic structures (resulting from side interactions with either linear or triangular C(3) units), whereas the more electronegative elements (As, Se, Br) favor linear or three-membered ring structures (resulting from σ-type interactions with either linear or triangular C(3) units). The predicted global minima are of fan type for C(3)K, rhombic for C(3)Ca, C(3)Ga, and C(3)Ge, linear for C(3)As and C(3)Se, and a three-membered ring for C(3)Br. In order to aid in their possible experimental identification the molecular geometries, vibrational frequencies, IR intensities, and dipole moments have been provided. The nature of the interactions has been characterized through an analysis of the electronic charge density. In addition, the relative stability of the different isomers has been also rationalized in terms of an energy decomposition analysis.
Authors:
Estefanía F Villanueva; Pilar Redondo; Víctor M Rayón; Carmen Barrientos; Antonio Largo
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-3
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-4     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:  -    
Affiliation:
Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid, Spain. alargo@qf.uva.es.
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