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Int. J. Mol. Sci. 2003, 4(8), 486-502; doi:10.3390/i4080486
Article

Structure, Stability and Interaction Studies on Nucleotide Analogue Systems

1,*  and 2
Received: 27 January 2003; Accepted: 25 August 2003 / Published: 30 August 2003
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Abstract: Most of the biological molecules have a good interaction with water molecules. The hydrogen bonding interactions with the structural analogues of nucleic acid phosphate group namely dimethyl phosphate anion (DMP) and diethyl phosphate anion (DEP) are studied employing the ab initio and density functional theory methods. Inspections have been made to locate the reactive sites for the interactions of isomeric forms of mono, di and tri hydrates of alkyl phosphate anion using the above theories. It reveals, water molecules have a very strong interaction with the phosphate group in both the molecules and their interactions induce the changes in the structural parameters of the PO4 group for both the DMP and DEP anions. The optimized structural parameters, total energy, dipole moment and rotational constants are calculated and are compared with the available experimental values. The chemical hardness and chemical potential for these complexes have been calculated at HF/6-31G* level of theory and discussed the conformational stability of these complexes.
Keywords: Ab initio; density functional theory; interaction energy; dimethyl phosphate anion; diethyl phosphate anion Ab initio; density functional theory; interaction energy; dimethyl phosphate anion; diethyl phosphate anion
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Kolandaivel, P.; Kanakaraju, R. Structure, Stability and Interaction Studies on Nucleotide Analogue Systems. Int. J. Mol. Sci. 2003, 4, 486-502.

AMA Style

Kolandaivel P, Kanakaraju R. Structure, Stability and Interaction Studies on Nucleotide Analogue Systems. International Journal of Molecular Sciences. 2003; 4(8):486-502.

Chicago/Turabian Style

Kolandaivel, P.; Kanakaraju, R. 2003. "Structure, Stability and Interaction Studies on Nucleotide Analogue Systems." Int. J. Mol. Sci. 4, no. 8: 486-502.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert