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A theoretical study of the ground‐state potential surface of guanine and its binding with oxygen and water
Author(s) -
Santhosh C.,
Mishra P. C.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560420605
Subject(s) - ground state , guanine , oxygen , surface (topology) , chemistry , state (computer science) , chemical physics , computational chemistry , atomic physics , physics , computer science , biochemistry , geometry , mathematics , organic chemistry , nucleotide , gene , algorithm
A molecular orbital geometry optimization study of the potential surface of guanine, guanineO 2 , and guanineO 2 water reaction products in the ground state has been carried out. The origin of the asymmetric double‐well potential surface of guanine suggested earlier on the basis of experimental observations has been explained. The most stable binding of O 2 with guanine (G) is found to occur at the C4C5 double bond of the latter molecule. In the case of GO 2 water reaction product (HOOGOH), the groups OOH and OH bind at C4 and C8, respectively. The possiblity of a polymeric reaction product of the type R1(GOOG) n R2 (R1, R2 = H, OH) has also been suggested. These results are broadly supported by experimental observations. The mechanism of spectral oscillations observed in UV‐irradiated guanine solutions has been discussed.