Theoretical density functional and ab initio computational study of the tautomeric, vibrational and H-bond properties of 1,7-di-CH3-guanine: A comparison with FT-IR data from matrix isolation experiments

Journal of Molecular Structure

Volumn 442, Issue 1-3, 1998, Pages 201-220

  Smets, J ^a   Schoone, K ^a   Ramaekers, R ^a   Adamowicz, L ^b   Maes, G ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b UNIVERSITY OF ARIZONA   (United States)

Author keywords

Ab initio calculation; Density functional theory; Hydrogen bonding; Tautomerism; Vibration spectrum

Indexed keywords

EID: 0032477923     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(97)00334-7     Document Type: Article

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