the reaction of ch₃nh₂ with o₂ on the singlet potential energy surfaces (pes) was carried out using the b3lyp, ccsd(t) and g3b3 theoretical approaches along with 6-311++g(3df,3pd) basis set. the suggested mechanism for the title reaction consists of one pre-reactive complex. from the pre-reactive complex, nine types of products, ch2nh+h2o2, ch3nh+ooh, nh2cho+h2o, ch2nho+h2o, nh3+hcooh, ch2nh+h2...

the aim of this research is preparation of sno2 nanowires by means of thermal chemical reaction vapor transport deposition (tcrvtd) method from sno powders. the morphology, chemical composition and microstructure properties of the nanowires are characterized using field emission scanning electron microscope (fe-sem), eds, and xrd. the xrd diffraction patterns reveal that the sno2 nanowires have...

A theoretical study of the kinetic and mechanism of intramoleccha cychcation of (1)-undeca-7,8-dien-2-yne was performed using MT methods at B3LYP and B3PW91 levels of theory using 6-311g, 6-311C.6-31 IGs*, 6-31I+G, 6-31 I4-SG and 6-3114H-Gs* basis seo. Equilibrium molecular geometries andharmonic vibrational frequencies of the reaccint, transition state and product wens calculated. Theconsidere...

In the recent work, the reaction mechanism between triphenylphosphine 1, dialkyl acetylenedicarboxylates 2 in the presence of NH-acid, such as 5-aminoindazole 3 were investigated theoretically. Quantum mechanical studies were performed for evaluation of potential energy surfaces of all structures participated in the reaction mechanism both in gas phase and in dichloromethane. The first step of ...

The reaction of CH₃NH₂ with O₂ on the singlet potential energy surfaces (PES) was carried out using the B3LYP, CCSD(T) and G3B3 theoretical approaches along with 6-311++G(3df,3pd) basis set. The suggested mechanism for the title reaction consists of one pre-reactive complex. From the pre-reactive complex, nine types of products, CH2NH+H2O2, CH3NH+OOH,...

in the recent work, the reaction mechanism between triphenylphosphine 1, dialkyl acetylenedicarboxylates 2 in the presence of nh-acid, such as 5-aminoindazole 3 were investigated theoretically. quantum mechanical studies were performed for evaluation of potential energy surfaces of all structures participated in the reaction mechanism both in gas phase and in dichloromethane. the first step of ...

The mechanism of the low temperature oxidation of gaseous acetaldehyde was investigated in the temperature range of 1 50-400?°C. The minor, intermediate and major products were identified and measured quantitatively by sampling directly into the ionization chamber of an MS10-C2 mass spectrometer from the reactor. The formation of H2O, CO, CO2, HCOOH, H2, HCHO, CH3COOH and CH3OH as the major pro...