| Popis: |
In this work, the topology of the electronic charge density is applied to study the hydrogen bonds for all compounds analogues of the nucleosides derivatives of the AZT (denoted 1 ) with X=CH3, and its derivatives substituted in C 5 with X=–H ( 2 ), –F ( 3 ), –Br ( 4 ), –OH ( 5 ), –OCH 3 ( 6 ), –NH 2 ( 7 ), –CF 3 ( 8 ), –SCN ( 9 ), –CHO ( 10 ) and –COOH ( 11 ) in the anti conformation. These calculations were carried out, using the Theory of Atoms in Molecules (AIM). Finally calculations in other derivatives of AZT such as 3′-N 3 -FMAU ( 12 ) and its isostere 3′-N 3 -C-FMAU compound ( 13 ) in syn and anti conformations at RHF/6-311++G**//3-21G were included. Comparing the results obtained in all the nucleosides derivatives studied here with the ones results in both conformations of 3′-N 3 -C-FMAU, 13 , biologically inactive compound, allows us to know the characteristic of the intramolecular hydrogen bonds in nucleoside analogues derivatives of AZT in greater detail and relate them to the conformational and stereo-electronics requirements necessary to produce the biological activity. |
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