Document Detail

Perceiving molecular themes in the structures and bonding of intermetallic phases: the role of Hückel theory in an ab initio era.
MedLine Citation:
PMID:  22495264     Owner:  NLM     Status:  Publisher    
Qualitative molecular orbital theory is central to our understanding of the bonding and reactivity of molecules and materials across chemistry. Advances in computational technology and methodology, however, have made ab initio or density functional theory calculations a simpler alternative, offering reliable results on increasingly large systems in a reasonable time-scale without the need for concerns about the approximations and parameterization of semi-empirical one-electron based methods. In this perspective, we illustrate how the availability of higher-level computational results can augment, rather than supplant, the insights provided by approaches such as the simple and extended Hückel methods. We begin by describing a way to parameterize Hückel-type Hamiltonians against DFT results for intermetallic systems. The potential for chemical understanding embodied by such orbital-based models is then demonstrated with two schemes of bonding analysis that originated in them (but can be extended to DFT results): the μ(3)-acid/base model and the μ(2)-Hückel chemical pressure analysis, which translate the molecular concepts of acidity and electronic/steric competition, respectively, into the context of intermetallic chemistry.
Timothy E Stacey; Daniel C Fredrickson
Related Documents :
23505224 - Electrochemical oxygen reduction behavior of selectively deposited platinum atoms on go...
23399584 - Low-dose patterning of platinum nanoclusters on carbon nanotubes by focused-electron-be...
22583224 - Torsion-wagging tunneling and vibrational states in hydrazine determined from its ab in...
24387444 - A 350 mk, 9 t scanning tunneling microscope for the study of superconducting thin films...
12892724 - Revisiting the structure of alvinella pompejana hemoglobin at 20a resolution by cryoele...
15836034 - Iron monoxide photodissociation.
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-4-11
Journal Detail:
Title:  Dalton transactions (Cambridge, England : 2003)     Volume:  -     ISSN:  1477-9234     ISO Abbreviation:  -     Publication Date:  2012 Apr 
Date Detail:
Created Date:  2012-4-12     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101176026     Medline TA:  Dalton Trans     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706, USA.
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:  Evidence that a single bioluminescent system is shared by all known bioluminescent fungal lineages.
Next Document:  Less and notes: rationale and terminology.