Nabi Javadi
Department of Chemistry, Kharazmi (Tarbiat Moallem) University, Tehran, Iran
[ 1 ] - Characterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An ab initio, DFT, NBO and AIM study
The character of the intermolecular interactions in Cl2-HX (X =F, Cl and Br) complexes has been investigated by means of the second-order Möller–Plesset perturbation theory (MP2) and the density functional theory (DFT) calculations. The results show that there are two types of lowest interaction potential equilibrium structures in the interactions between Cl2 and HX: X∙∙∙Cl type geometry and hy...
[ 2 ] - Fabrication of new carbon paste electrodes based on gold nano-particles self-assembled to mercapto compounds as suitable ionophores for potentiometric determination of Copper ions
In the present study, we investigate the potentiometric behavior of Cu2+ carbon paste electrodes based on two mercapto compounds 2-Ethylmino-5-Mercapto-1,3,4-Thiadiazole (EAMT) and 2-Acetylamino-5-mercapto-1,3,4-thiadiazole (AAMT) self-assembled on gold nano-paricle (GNP) as ionophore. Then, the results obtained from the modified electrodes are compared. The self-assembled ionophores exhibit a ...
[ 3 ] - Estimation of Velocity and Detonation Pressure of some High Energy Compounds using Kamlet Method based on Kistiakowski-Wilson Rules
In the present study, the heat of detonation of high energy compounds with CaHbNcOd formula was obtained according to Kistiakowski-Wilson rules. Comparison of these results with experimental date, group additivity method and Kamlet method shows that the values of heat detonation based on the Kistiakowski-Wilson rules are more accurate. In the following, the values of detonation velocity and de...
[ 4 ] - Role of Hydrogen Transfer and Ionic Bonding on RR, SS and RS Medetomidine Conglomerates/Acids Stability: A Theoretical Study
This study focuses on RR, SS and RS medetomidine (MM) and inclusion of several achiral acids to distinguish which acid can help conglomerate formation instead of crystallizating racemic mixtures by defining the low-lying energy of their structures. Favorable orientation of acids was determined in interaction with the MM enantiomers after optimization. The most noticeable interactions include hy...
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