Computational Investigation into the Solvent Effect on the Diels-Alder Reaction of Isobenzofuran and Ethylene
1. Computational Investigation into the Solvent Effect on the Diels-Alder Reaction of Isobenzofuran and Ethylene

Elham Sheikh Ansari; Reza Ghiasi; Ali Forghaniha

Volume 4, Issue 3 , May and June 2020, , Pages 220-233

http://dx.doi.org/10.33945/SAMI/CHEMM/2020.3.1

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
2. 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

Elahe Faramarzi; Reza Ghiasi; Masumeh Abdoli-Senejani

Volume 4, Issue 3 , May and June 2020, , Pages 311-323

http://dx.doi.org/10.33945/SAMI/CHEMM/2020.3.8

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
3. Conformational Analysis of 2-halo-1,3,2-dioxaphosphinanes: A Density Functional Theory (DFT) Investigation

Masoumeh Vafaei-Nezhad; Reza Ghiasi; Fatemeh Shafiei

Volume 4, Issue 2 , March and April 2020, , Pages 161-171

http://dx.doi.org/10.33945/SAMI/CHEMM.2020.2.6

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
4. Computational Investigation of β-hydrogen Elimination in the (C2X5)2B(C2H5); X=H, F, Cl, Br Molecules

Saideh Ghorbaninezhad; Reza Ghiasi

Volume 4, Issue 1 , January and February 2020, , Pages 80-91

http://dx.doi.org/10.33945/SAMI/CHEMM.2020.1.7

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
5. Theoretical Study of First Singlet Excited State of Para-Substituted Platinabenzene Complexes

Gholamreza Ghane Shalmani; Reza Ghiasi; Azam Marjani

Volume 3, Issue 6 , November and December 2019, , Pages 688-703

http://dx.doi.org/10.33945/SAMI/CHEMM.2019.6.7

Abstract
  The structure, electronic properties, and aromaticity of the para-substituted platinabenzenes were illustrated by applying the hybrid density functional MPW1PW91 theory. The electron ...  Read More