2024 : 4 : 15
Mohammad Solimannejad

Mohammad Solimannejad

Academic rank: Professor
ORCID: https://orcid.org/0000-0003-0617-8689
Education: PhD.
ScopusId: 6701740031
Faculty: Science
Address: Arak University
Phone:

Research

Title
Systematic study of cooperative interplay between single-electron pnicogen bond and halogen bond in X3C···PH2Y···ClY (X=H, CH3; Y=CN, NC) complexes in two different minima configuration
Type
JournalPaper
Keywords
Cooperativity; halogen bonding; single-electron pnicogen bond
Year
2022
Journal MOLECULAR PHYSICS
DOI
Researchers zahra rezaei ، Mohammad Solimannejad ، Seyyed Mahdi Atashzar ، MD Esrafili

Abstract

UMP2 calculations with aug-cc-pVTZ basis set used to analyse intermolecular interactions in X3C···PH2Y···ClY (X = H, CH3; Y = CN, NC) complexes constructed via halogen bond and singleelectron pnicogen bond in two discovered minima in the potential energy surface. The first minima presents short P−C distances and, in all cases, high interaction energies compared to the second one that shows long P−C distances with a typical weak pnicogen bond interaction. The impacts of the halogen bonds on the single-electron pnicogen interaction in each complex are systematically investigated by the means of cooperative effects. In all cases studied, a favorable cooperativity is observed but these values are much higher for first minima, which ranges from −19.73 to −36.82 kJ mol−1, than second minima with cooperative energy values between −0.75 and −4.69 kJ mol1. In order to unveil the mechanism of the cooperativity, these effects are analysed in terms of geometric, energetic, electrostatic potential analysis, electron charge density analysis performed using (QTAIM), many-body interaction analysis and electron density analysis.