2024 : 4 : 24
Mohammad Solimannejad

Mohammad Solimannejad

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


The effect of a strong cation  p interaction on a weak selenium  p interaction: A theoretical study
Se  p interaction Cation  p interaction EDD analysis NBO analysis DFT-D3 calculation
Journal Computational and Theoretical Chemistry
Researchers Mahshid Saberinasab ، Sadegh Salehzadeh ، Mohammad Solimannejad


DFT calculation at B3LYP-D3/aug-cc-pVDZ computational level was applied to analyze intermolecular interactions in R2Se  C6H6  M+ (M+ = Li+, Na+ and R = H, CH3) triads and their two considered conformers, which are connected via Se  p and cation  p interactions. The corresponding dyads were also studied to get better insight into the features of these systems. Molecular geometries and binding energies of dyads and triads were investigated at the B3LYP-D3/aug-cc-pVDZ computational level. To comprehend the nature of chalcogen  p and cation  p interaction, various analysis like synergetic energies, natural bond orbital and electron localization function analyses were performed. The data also showed that the cation  p interaction in one side of p system reduces the strength of Se  p interaction in other side. As expected, triads with different cations show following order in stabilization energy: Li+ > Na+.