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
Phone:

Research

Title
Electronic properties of B12N12 fullerene–like nanoclusters functionalized with Schiff bases: a DFT study
Type
JournalPaper
Keywords
Schiff base .Functionalization .B12N12nanocage .TDOS .DFT
Year
2018
Journal Structural Chemistry
DOI
Researchers rezvan rahimi ، Mohammad Solimannejad

Abstract

In the present study, electronic properties of B12N12 nanocage functionalized with Schiff bases are studied by means of density functional theory (DFT)calculationsatwB97XD/6-31+G(d, p)computational level. Adsorption of Schiff bases on the surface of B12N12 nanocage leads to one local minimum with the adsorption energy in the range of−63.61 and−157.37 kJ/mol. Effect of substitution of Schiff bases with electron-donating and electron-withdrawing groups on the adsorption energy, electronic properties,andthermodynamicparametersofstudiedcomplexeshasbeenreported.Ingeneral,adsorptionofH2C=N–C6H4–R Schiff bases on B12N12 nanocage is stronger than adsorption of R2C=N–C6H5 moieties. The result of present study may be used for surface modification of B12N12 nanocage based on interaction with Schiff bases.