Chemical Methodologies

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Volume 8 (2024)
Volume 7 (2023)
Volume 6 (2022)
Volume 5 (2021)
Volume 4 (2020)
Volume 3 (2019)
Volume 2 (2018)
Volume 1 (2017)

Keywords = Substituent effect

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

https://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
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

https://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