| Theoretical study on the excitation energies of six tautomers of guanine: evidence for the assignment of the rare tautomers. | |
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MedLine Citation:
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PMID: 17091936 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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The CASPT2//CASSCF method with the 6-31G basis set and an active space up to (16,12) was used to calculate the excitation energies for six tautomers of guanine. Our calculations provide further support on the recent reassignment of the near-UV resonant two-photon ionization (R2PI) spectrum, in which two rare tautomers of the 7H-oxo-imino form were proposed to replace the previously assigned 7H/9H-oxo-amino tautomers. The adiabatic excitation energies of the 7H-oxo-imino tautomers are calculated to be 0.3-0.5 eV higher than those of the 7H/9H-oxo-amino tautomers. Our calculations also indicate that the missing most stable tautomers (7H/9H-oxo-amino tautomers) in the R2PI experiment is possibly due to the existence of an ultrafast nonradiative deactivation process in the excited-state of these two tautomers. |
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Authors:
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Hui Chen; Shuhua Li |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: 110 ISSN: 1089-5639 ISO Abbreviation: J Phys Chem A Publication Date: 2006 Nov |
Date Detail:
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Created Date: 2006-11-09 Completed Date: 2007-03-13 Revised Date: 2007-03-27 |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: United States |
Other Details:
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Languages: eng Pagination: 12360-2 Citation Subset: IM |
Affiliation:
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School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Lab of Mesoscopic Chemistry, Nanjing University, Nanjing 210093, P. R. China. |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Guanine
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chemistry* Models, Theoretical* Molecular Structure Stereoisomerism |
| Chemical | |
Reg. No./Substance:
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73-40-5/Guanine |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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