Sayeydmosatfa Habibi-khorassani
Department of Chemistry, University of Sistan and Baluchestan, P.O.Box 98135-674, Zahedan, Iran
[ 1 ] - Theoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol
The kinetics of reaction between 4-methylaniline (1), dimethyl acetylenedicarboxylate (2) and formaldehyde (4) has been theoretically investigated to gain further insight into the reaction mechanism. The results of theoretical calculations were achieved using the ab initio method at the HF/6-311g (d, p) level of theory in gas phase. The mechanism of this reaction had 5 steps. Theoretical kineti...
[ 2 ] - Kinetic Aspects of Tetrahydrobenzo[b]pyran Formation in the Presence of Fructose as a Green Catalyst: a Mechanistic Investigation
The kinetics and mechanism of the reaction between benzaldehyde 1, malononitrile 2 and dimedone 3 in a mixture of ethanol and water as solvents in the presence of fructose as a biodegradable catalyst has been studied by the spectroscopic method (UV-Vis spectrophotometry method). The influence of various parameters (temperature, solvent and concentration) was studied on the reaction by means of ...
[ 3 ] - The effect of some mono and bivalent metal cations on the individual hydrogen bond energies in A−T and G−C base pairs
The effect of interactions of various Ia and IIa cations with two positions of the adenine-thymine (A−T) and guanine-cytosine (G−C) base pairs on the geometries and individual hydrogen bond (HB) energies have been investigated by using the atoms in molecules (AIM) method at the B3LYP/6-311++G(d,p) level of theory. The cations that possess higher charge/radius (q/rad) ratio make higher changes o...
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