Linked Life Data

20499964

Source:http://linkedlifedata.com/resource/pubmed/id/20499964

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
19
pubmed:dateCreated
2010-5-26
pubmed:abstractText
In this work, we have studied the mechanistic photochemistry of urea (NH(2)CONH(2)) by means of ab initio calculations on the stationary and intersection structures in the lowest three electronic states (S(1), T(1), and S(0)). Two dominant decay channels were found for NH(2)CONH(2) to decay from the S(1) state, internal conversion to the S(0) state via the S(1)/S(0) minimum-energy conical intersection, and intersystem crossing to the T(1) state in the vicinity of the S(1)/T(1) minimum-energy crossing point. Once in the S(0) state, the isomerization and deamination reactions prevail due to their low barrier heights. This is different from the mechanism proposed experimentally, in which the deamination and dehydration reactions proceed in the S(1) and T(1) states. The C-N bond cleavage was determined to occur mainly along the T(1) pathway as a result of the S(1)/T(1) intersystem crossing.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
May
pubmed:issn
1089-7690
pubmed:author
pubmed:issnType
Electronic
pubmed:day
21
pubmed:volume
132
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
194308
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
Insights into mechanistic photochemistry of urea.
pubmed:affiliation
Chemistry College, Beijing Normal University, Beijing 100875, China.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't