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

Masoumeh Vafaei-Nezhad; Reza Ghiasi; Fatemeh Shafiei

Articles in Press, Accepted Manuscript, Available Online from 15 September 2019

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
2. 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
3. Theoretical Study of First Singlet Excited State of Para-Substituted Platinabenzene Complexes

Gholamreza Ghane Shalmani; Reza Ghiasi; Azam Marjani

Volume 3, Issue 6. pp. 684-795 , November and December 2019, , Pages 752-767

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