Quantum Chemical Study of Hydrogen Bonded Guanine-Water Complexes

Brijesh Kumar Sharma, Achchhe Lal and Devendra Kumar Singh
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Brijesh Kumar Sharma: Department of Physics, Udai Pratap (Autonomous) College, Varanasi-221002, India
Achchhe Lal: Department of Physics, Harishchndra P G College, Varanasi-221002, India
Devendra Kumar Singh: Department of Physics, Udai Pratap (Autonomous) College, Varanasi-221002, India

International Journal of Research and Scientific Innovation, 2023, vol. 10, issue 1, 28-35

Abstract: The Optimized geometries of all the four isomers of Guanine-water complexes have been obtained at B3LYP/6-311++G(d,p), X3LYP/6-311++G(d,p), B3PW91/6-311++G(d,p) levels. Structural parameters of the optimized geometries, total energies and the APT charges of guanine-water complex have been computed. Frequency calculations are carried out on each optimized structure and their IR and Raman spectra have been discussed. The calculated frequencies of the guanine are found to be in good agreement with the experimental values in the most of the cases.

Date: 2023
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