Synthesis and Theoretical Calculations of 2-(p-Tolyl)-2,3-Dihydro-1H-Perimidine using Density Functional Theory

In the present study, 2-(p-tolyl)-2,3-dihydro-1H-perimidine (TDHP) is synthesized from 1,8-naphthalenediamine and 4-methylbenzaldehyde by embedding a one-carbon unit between nitrogen followed ring closure using green chemistry approach. 1H NMR 13C spectral techniques were used to validate structure of TDHP. The perimidine TDHP studied density functional theory (DFT) provide valuable insights into structural, chemical, thermochemical study.The structural chemical properties computed DFT method on B3LYP/6-311G(d,p) basis package. Bond lengths predicted optimised molecular structure, physical molecules inferred as consequence. HOMO LUMO are computed, quantum parameters determined electronic energies. calculated HOMO-LUMO energy gap 4.25 eV indicating charge transfer phenomenon within molecule. electron behaviour was Mulliken atomic charges electrostatic surface potential plot.Amongst all carbon atoms, C8 more positive C27 negative atoms. high global electrophilicity index suggests electrophilic character TDHP.The harmonic vibrational frequencies measure total energy, molar entropy, heat capacity.