Density Functional Theory Studies on Guanine and Cytosine

W. N. Zaharim, S. Sulaiman, S. N. Abu Bakar, N. E. Ismail, H. Rozak, I. Watanabe

2018

Abstract

DFT cluster method was employed to investigate the electronic structures of guanine and cytosine in the form of nucleobase and nucleotide. All calculations were performed at the B3LYP/6-311++G (d,p) level. From the computational study, the presence of methyl group or sugar phosphate group to the nucleic acid bases has a direct effect on the structure of the system. The planar structure of the nitrogenous base is maintained after geometry optimization procedure. No significant difference was found in the charge distribution in nucleobase and nucleotide for both guanine and cytosine. The ionization energy for guanine is found to be lower than that for cytosine. The HOMO-LUMO gap is lower for both guanine and cytosine in the nucleobase form. The calculated dipole moment shows that guanine is more polarized than cytosine.

Paper Citation

in Harvard Style

Zaharim W., Sulaiman S., Abu Bakar S., Ismail N., Rozak H. and Watanabe I. (2018). Density Functional Theory Studies on Guanine and Cytosine.In Proceedings of the 7th International Conference on Multidisciplinary Research - Volume 1: ICMR, ISBN 978-989-758-437-4, pages 85-91. DOI: 10.5220/0008887000850091

in Bibtex Style

@conference{icmr18,
author={W. N. Zaharim and S. Sulaiman and S. N. Abu Bakar and N. E. Ismail and H. Rozak and I. Watanabe},
title={Density Functional Theory Studies on Guanine and Cytosine},
booktitle={Proceedings of the 7th International Conference on Multidisciplinary Research - Volume 1: ICMR,},
year={2018},
pages={85-91},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0008887000850091},
isbn={978-989-758-437-4},
}

in EndNote Style

TY - CONF

JO - Proceedings of the 7th International Conference on Multidisciplinary Research - Volume 1: ICMR,
TI - Density Functional Theory Studies on Guanine and Cytosine
SN - 978-989-758-437-4
AU - Zaharim W.
AU - Sulaiman S.
AU - Abu Bakar S.
AU - Ismail N.
AU - Rozak H.
AU - Watanabe I.
PY - 2018
SP - 85
EP - 91
DO - 10.5220/0008887000850091