Document Detail


A uniform approach to the description of multicenter bonding.
MedLine Citation:
PMID:  25141995     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
A novel method for investigating the multicenter bonding patterns in molecular systems by means of the so-called Electron Density of Delocalized Bonds (EDDB) is introduced and discussed. The EDDB method combines the concept of Jug's bond-order orbitals and the indirect ("through-bridge") interaction formalism and opens up new opportunities for studying the interplay between different atomic interactions as well as their impact on both local and global resonance stabilization in systems of conjugated bonds. Using several illustrative examples we demonstrate that the EDDB approach allows for a reliable quantitative description of diverse multicenter delocalization phenomena (with special regard to evaluation of the aromatic stabilization in molecular systems) within the framework of a consistent theoretical paradigm.
Authors:
Dariusz W Szczepanik; Marcin Andrzejak; Karol Dyduch; Emil Zak; Marcin Makowski; Grzegorz Mazur; Janusz Mrozek
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2014-8-21
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2014 Aug 
Date Detail:
Created Date:  2014-8-21     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:  -    
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