Linked Life Data

17315253

Source:http://linkedlifedata.com/resource/pubmed/id/17315253

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
7
pubmed:dateCreated
2007-5-14
pubmed:abstractText
In a very recent article (J. Am. Chem. Soc. 2006, 128, 9342-9343) Moran et al. found that electron-correlated methodologies using popular Pople basis sets lead to spurious nonplanar polycyclic aromatic hydrocarbon (PAH) equilibrium structures. Furthermore, some of the present authors have shown that the hardness profiles along a reaction path can be a useful tool to find spurious stationary points in the potential energy surface. Herein, we test the performance of the hardness profiles to detect shortcomings in energy profiles for the challenging case of nonplanar PAHs. The results obtained show that in 41 of the 42 imaginary vibrational modes studied, the hardness profiles indicate the wrong number and type of the potential energy surface stationary points.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
May
pubmed:issn
1439-4235
pubmed:author
pubmed:issnType
Print
pubmed:day
14
pubmed:volume
8
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1065-70
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
Imaginary vibrational modes in polycyclic aromatic hydrocarbons: a challenging test for the hardness profiles.
pubmed:affiliation
Eenheid Algemene Chemie, Faculteit Wetenschappen, Vrije Universiteit Brussel (VUB), Pleinlaan 2, Brussels, Belgium. mtorrent@vub.ac.be
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't