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Conformational disorder in 4-(5,5'-dibromo-2'-chloro-4,4'-bipyridyl-2-yl)benzaldehyde: role of pi-pi and halogen interactions.
MedLine Citation:
PMID:  20603570     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
The crystal packing of the title compound, C(17)H(9)Br(2)ClN(2)O, is governed by strong pi-pi stacking, where molecules are tightly bound within infinite (100) planes; these planes interact mainly through non-optimal pi-pi stacking where arene rings are noticeably displaced from perfect overlap, and also through halogen-halogen interactions. The aldehyde group shows conformational disorder, with a significant population difference between the two conformers; this difference is rationalized by the energetic analysis of the crystal packing using the PIXEL method, which also allows a decomposition of intermolecular interaction energy into Coulombic, polarization, dispersion and repulsion contributions. Using such an analysis, it is found that the main reason for this unequal population of the two conformers in the crystal is two hydrogen bonds that are present only for the major conformer.
Authors:
Mohamed Abboud; Amal Kadimi; Victor Mamane; Emmanuel Aubert
Publication Detail:
Type:  Journal Article     Date:  2010-06-29
Journal Detail:
Title:  Acta crystallographica. Section C, Crystal structure communications     Volume:  66     ISSN:  1600-5759     ISO Abbreviation:  Acta Crystallogr C     Publication Date:  2010 Jul 
Date Detail:
Created Date:  2010-07-06     Completed Date:  2010-08-23     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  8305826     Medline TA:  Acta Crystallogr C     Country:  Denmark    
Other Details:
Languages:  eng     Pagination:  o381-4     Citation Subset:  -    
Affiliation:
Cristallographie, Résonance Magnétique et Modélisations (CRM2) UMR CNRS-UHP 7036 Institut Jean Barriol, Nancy Université, BP 70239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy, France.
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