Document Detail


Method/basis set dependence of NICS values among metallic nano-clusters and hydrocarbons.
MedLine Citation:
PMID:  22307106     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The influence of various all-electron basis sets and effective core potentials employed along with several DFT functionals (B3LYP, B3PW91, BLYP, BP86 and M06) on the magnitude of nucleus independent chemical shift (NICS) values in different metallic nano-clusters and hydrocarbons is studied. In general, it is demonstrated that the NICS values are very sensitive to the applied method/basis set; however, the method/basis set dependence is more prominent for computed NICS values in transition metal clusters. In hydrocarbons, medium-size basis sets perform roughly similar to large basis sets in most cases. It is also found that NICS(0) values are more sensitive to the method/basis set variation compared to the NICS values computed at 1 or 2 Å above the ring plane. However, in many cases, no broad-spectrum regulation is found for the effect of basis set/method on the magnitude of NICS values. A detailed study showed that bond length alternation in a molecule has an insignificant effect on the magnitude of NICS values so the influence of method/basis sets on the magnitude of NICS values mostly arises from the different predicted ring current intensities at various computational levels.
Authors:
Zahra Badri; Cina Foroutan-Nejad; Parviz Rashidi-Ranjbar
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-2-3
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  -     Publication Date:  2012 Feb 
Date Detail:
Created Date:  2012-2-6     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:
School of Chemistry, College of Science, University of Tehran, Tehran, Iran. ailarbadri@khayam.ut.ac.ir cina-foroutan@khayam.ut.ac.ir ranjbar@khayam.ut.ac.ir.
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