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
1. 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

Articles in Press, Accepted Manuscript, Available Online from 19 December 2019

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
2. 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