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Quantum Chemical Study of Hydrogen Bonded Guanine-Water Complexes

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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)

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.

Suggested Citation

  • Brijesh Kumar Sharma & Achchhe Lal & Devendra Kumar Singh, 2023. "Quantum Chemical Study of Hydrogen Bonded Guanine-Water Complexes," International Journal of Research and Scientific Innovation, International Journal of Research and Scientific Innovation (IJRSI), vol. 10(1), pages 28-35, January.
  • Handle: RePEc:bjc:journl:v:10:y:2023:i:1:p:28-35
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