Volume 8 (2024)
Volume 7 (2023)
Volume 6 (2022)
Volume 5 (2021)
Volume 4 (2020)
Volume 3 (2019)
Volume 2 (2018)
Volume 1 (2017)
Author = Reza Ghiasi
Number of Articles: 5
Computational Investigation into the Solvent Effect on the Diels-Alder Reaction of Isobenzofuran and Ethylene
Volume 4, Issue 3 , May and June 2020, , Pages 220-233
Abstract
In this work, density functional theory (DFT) method was employed at the M062X/6–311G (d,p) level of theory to investigate the Diels-Alder reaction of isobenzofuran and ethylene ... Read More
An Attempt for the Quantitative DFT-based Interpretation of the Conformational Preference of Negative Hyperconjugative Anomeric Effects in Trans-2,3- and Trans-2,5-dihalo-1,4-dioxanes
Volume 4, Issue 3 , May and June 2020, , Pages 311-323
Abstract
In this study, the stabilities of trans-2,3- and trans-2,5-dihalo-1,4-dioxanes conformers were investigated at the LC-BLYP/6-311+G(d,p) theory level. The total energies and dipole moments ... Read More
Conformational Analysis of 2-halo-1,3,2-dioxaphosphinanes: A Density Functional Theory (DFT) Investigation
Volume 4, Issue 2 , March and April 2020, , Pages 161-171
Abstract
This research aimed at evaluating the stability of the 2-halo-1,3,2-dioxaphosphinanes conformers at the LC-BLYP/aug-cc-pVTZ level of theory. The estimation of the total energy and the ... Read More
Computational Investigation of β-hydrogen Elimination in the (C2X5)2B(C2H5); X=H, F, Cl, Br Molecules
Volume 4, Issue 1 , January and February 2020, , Pages 80-91
Abstract
In this paper, the DFT methods were applied at the M06-2X/6–311++G(d,p) levels of theory to investigate the β-hydrogen elimination in the (C2X5)2B(C2H5); X=H, F, Cl, Br. ... Read More
Theoretical Study of First Singlet Excited State of Para-Substituted Platinabenzene Complexes
Volume 3, Issue 6 , November and December 2019, , Pages 688-703