Linked Life Data

19591497

Source:http://linkedlifedata.com/resource/pubmed/id/19591497

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
43
pubmed:dateCreated
2009-10-23
pubmed:abstractText
A high-level quantum chemistry investigation has been carried out for the abstraction by chlorine atom of hydrogen from methane and five monosubstituted methanes, chosen to reflect the chemical functionalities contained in amino acids and peptides. A modified W1' procedure is used to calculate benchmark barriers and reaction energies for the six reactions. The reactions demonstrate a broad range of barrier heights and reaction energies, which can be rationalized using curve-crossing and molecular orbital theory models. In addition, the performance of a range of computationally less demanding electronic structure methods is assessed for calculating the energy profiles for the six reactions. It is found that the G3X(MP2)-RAD procedure compares best with the W1' benchmark, demonstrating a mean absolute deviation (MAD) from W1' of 2.1 kJ mol(-1). The more economical RMP2/G3XLarge and UB2-PLYP/G3XLarge methods are also shown to perform well, with MADs from W1' of 2.9 and 3.0 kJ mol(-1), respectively.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Oct
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
29
pubmed:volume
113
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
11817-32
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Hydrogen abstraction by chlorine atom from small organic molecules containing amino acid functionalities: an assessment of theoretical procedures.
pubmed:affiliation
ARC Centre of Excellence for Free Radical Chemistry and Biotechnology, School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia. taylor_m@chem.usyd.edu.au
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't