We have performed a DFT calculations on glucose, fructose, lactose, maltose and sucrose as corrosion inhibitors of aluminum with complete optimization of geometries using B3LYP/6-31 G level (d, p) to find a relation between the molecular structure and corrosion inhibition. Fronti...
Open access
Research Article10.9734/IJBCRR/2016/29288
Density functional theory (DFT) calculations have been performed to calculate the optimized geometries of stepwise fluorinated methylenecyclopentanes and 1-methylcyclopentenes. Increasing the number of fluorine atoms caused a destabilization of methylenecyclopentane. Perfluorinat...
Open access
Research Article10.9734/IRJPAC/2016/28775
A theoretical study was performed on the methylenecyclobutane and 1-methylcyclobutene in the gas and aqueous phases using PM3 and DFT calculations. Methylenecyclobutane was found to be more stable than 1-methylcyclobutene in the gas and aqueous phases according to PM3 calculation...
Open access
Research Article10.9734/IRJPAC/2016/28006
PM3 and DFT calculations have been performed with complete optimization of geometries on cyclohexanone, cyclopentanone, and acetone. The enol content trend determined in this work was cyclohexanone > cyclopentanone > acetone, which was found to agree with published experime...
Open access
Research Article10.9734/ACSJ/2016/25048
Ghassab M. Al-Mazaideh, Taher S. Ababneh, Khalid H. Abu-Shandi, Rasheed M. A. Q. Jamhour, Haya J. Ayaal Salman, Ashraf M. Al-Msiedeen & Salim M. Khalil·Physical Science International Journal·2016
Density functional theory (DFT) calculations have been performed on Mesembrine, Mesembrenone, Mesembrenol and Tortuosamine, using Gaussian 03 (G03) program with complete optimization of geometries. Quantum parameters and thermodynamic Gibbs function have been used to investigate...
Open access
Research Article10.9734/PSIJ/2016/28273