Volume 1, Issue 2

Theoretical Insight of Substituent Effect in Para Substituted Fe(CO)4–pyridine Complexes

Ghiasi, Reza؛ Daghighi Asl, M؛ Azmayesh, S؛ Makkipour, P (Iranian Chemical Science and Technologies Association, 2014-04-01)

Abstract: Systematic studies on the substituent effect in para substituted Fe(CO)4–pyridine complexes have been studied on the basis of DFT quantum-chemical calculations. The following substituents were taken into ...
Pyrrole Adsorption on the Surface of a BN Nanotube: A Computational Study

Noei, Maziar؛ Haji Jafargholi, Asal؛ Salari, Ali Akbar (Iranian Chemical Science and Technologies Association, 2014-04-01)

Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward pyrrole (C5H6N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and ...
An Efficient One-pot Synthesis of Dimethyl 1-(Aryl)-5-cyano-4 (cyclohexylamino)-1,2,5,6-tetrahydro-6-oxopyridine-2,3-dicarboxylate derivatives

Anaraki-Ardakani, Hossein؛ Bakhshi-Homaldinraviz, Sajjad (Iranian Chemical Science and Technologies Association, 2014-04-01)

Abstract: The reactive 1:1 intermediate produced in the reaction between cyclohexyl isocyanide and electron- deficient acetylenic esters or dimethyl acetylene dicarboxylate was trapped by 2-cyano-N-(Aryl) acetamides to ...