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- W4312987519 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-1 H -1,2,4-triazol-5-yl) butane-1,2,3,4-tetrol, 1,4-bis (4-amino-5-mercapto-4 H -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(3 H )-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." @default.
- W4312987519 created "2023-01-05" @default.
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- W4312987519 date "2015-11-03" @default.
- W4312987519 modified "2023-10-16" @default.
- W4312987519 title "Computational Study of some Double Headed Acyclo-C-Nucleosides" @default.
- W4312987519 doi "https://doi.org/10.56431/p-old94x" @default.
- W4312987519 hasPublicationYear "2015" @default.
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