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International Letters of Chemistry, Physics and Astronomy
Volume 61

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Computational Study of some Double Headed Acyclo-C-Nucleosides

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Abstract:

In the present paper we have a focus in a study of theoretical characterization of three double headed acyclo-C-nucleosides, which are a recent target of experimental studies. The structural and electronic properties of double headed acyclo-C-nucleosides, 1,4-bis (3-mercapto-1H-1,2,4-triazol-5-yl) butane-1,2,3,4-tetrol, 1,4-bis (4-amino-5-mercapto-4H-1,2,4-triazol-3-yl) butane-1,2,3,4-tetrol and 5,5'-(1,2,3,4-tetrahydroxybutane-1,4-diyl) bis (1,3,4-oxadiazole-2(3H)-thione), have been investigated theoretically by performing semi-empirical molecular orbital, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT) calculations. Geometries of the three molecules are optimized at the level of Austin Model 1 (AM1). The electronic properties and relative energies of the molecules have been calculated by HF and DFT in the ground state.

Info:

Periodical:
International Letters of Chemistry, Physics and Astronomy (Volume 61)
Pages:
1-11
DOI:
10.18052/www.scipress.com/ILCPA.61.1
Citation:
S. Amara et al., "Computational Study of some Double Headed Acyclo-C-Nucleosides", International Letters of Chemistry, Physics and Astronomy, Vol. 61, pp. 1-11, 2015
Online since:
Nov 2015
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