DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ahn, DS | ko |
dc.contributor.author | Lee, S | ko |
dc.contributor.author | Kim, Bongsoo | ko |
dc.date.accessioned | 2013-03-04T17:42:09Z | - |
dc.date.available | 2013-03-04T17:42:09Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2004-06 | - |
dc.identifier.citation | CHEMICAL PHYSICS LETTERS, v.390, no.4-6, pp.384 - 388 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://hdl.handle.net/10203/83494 | - |
dc.description.abstract | We present calculations for the structures and the tautomerization reaction of purine and purine -(H2O)(n) (n = 1-3) clusters. We find two pathways (via the carbene and the sp(3)-type intermediate) for the 9 <----> 7 tautomerization of bare purine. The barrier heights for the 9 --> 3 and 9 --> 7 tautomerization of bare purine are calculated to be large (60-70 kcal/mol). Hydrogen bonding with the water molecule(s), however, dramatically lowers the 9 --> 3 barrier by the concerted multiple proton transfer mechanism, favoring the formation of the conformer 3(H)- relative to the 7(H)-purine in the microsolvated environment, in contrast to the gas phase or the aqueous solution. (C) 2004 Elsevier B.V. All rights reserved. | - |
dc.language | English | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.subject | DIPOLE-BOUND ANIONS | - |
dc.subject | AB-INITIO | - |
dc.subject | GAS-PHASE | - |
dc.subject | RESONANCE SPECTROSCOPY | - |
dc.subject | MAGNETIC-RESONANCE | - |
dc.subject | ELECTRONIC STATES | - |
dc.subject | WATER-MOLECULES | - |
dc.subject | AMINO-ACID | - |
dc.subject | CLUSTERS | - |
dc.subject | GUANINE | - |
dc.title | Solvent-mediated tautomerization of purine: single to quadruple proton transfer | - |
dc.type | Article | - |
dc.identifier.wosid | 000221730600014 | - |
dc.identifier.scopusid | 2-s2.0-2442528773 | - |
dc.type.rims | ART | - |
dc.citation.volume | 390 | - |
dc.citation.issue | 4-6 | - |
dc.citation.beginningpage | 384 | - |
dc.citation.endingpage | 388 | - |
dc.citation.publicationname | CHEMICAL PHYSICS LETTERS | - |
dc.identifier.doi | 10.1016/j.cplett.2004.03.152 | - |
dc.contributor.localauthor | Kim, Bongsoo | - |
dc.contributor.nonIdAuthor | Ahn, DS | - |
dc.contributor.nonIdAuthor | Lee, S | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | DIPOLE-BOUND ANIONS | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | GAS-PHASE | - |
dc.subject.keywordPlus | RESONANCE SPECTROSCOPY | - |
dc.subject.keywordPlus | MAGNETIC-RESONANCE | - |
dc.subject.keywordPlus | ELECTRONIC STATES | - |
dc.subject.keywordPlus | WATER-MOLECULES | - |
dc.subject.keywordPlus | AMINO-ACID | - |
dc.subject.keywordPlus | CLUSTERS | - |
dc.subject.keywordPlus | GUANINE | - |
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