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Theoretical study of molecular dynamics in model base pairs

✍ Scribed by Abderrazzak Douhal; Victor Guallar; Miquel Moreno; Jose Maria Lluch

Book ID
103036286
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
496 KB
Volume
256
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio calculations (4-31G basis set at CIS and CIS-MP2 levels) were carried out to investigate the nature of the double proton-transfer process of the 7-azaindole base-pair in both S O and S t states. The result is in agreement with the stepwise mechanism recently observed for S~, and reveals a diffuse transition state for the reaction in S 0. The stepwise nature of the phototautomerization originates from a localized electronic excitation in one part of the pair. Compression of the internal hydrogen bonds is crucial for the occurrence of the reaction in both states.

Base-pair ( BP )

Tautomer ( T )

Scheme 1.

πŸ“œ SIMILAR VOLUMES

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