Open AccessComputational Study of Geometry, IR Spectrum and Molecular Properties of Acetanilide
Author(s) -
Mohammad Firoz Khan,
Rahatullah Razan,
Ridwan Bin Rashid,
Faiza Tahia,
Mohammad A. Rashid
Publication year - 2016
Publication title -
bangladesh pharmaceutical journal
Language(s) - English
Resource type - Journals
eISSN - 2408-8463
pISSN - 0301-4606
DOI - 10.3329/bpj.v19i2.29276
Subject(s) - electronegativity , dihedral angle , acetanilide , molecular geometry , bond length , computational chemistry , chemistry , electrophile , mulliken population analysis , geometry , basis (linear algebra) , molecular physics , molecule , mathematics , density functional theory , hydrogen bond , organic chemistry , catalysis
In this paper an effort has made to conduct and repot the computational study of geometry, IR spectrum and different molecular properties like Molecular Electrostatic Potential (MESP), Mulliken Charge Distribution, Global Reactivity Descriptors such as chemical hardness, softness, chemical potential, electronegativity, and electrophilicity index of acetanilide. All calculations were performed on Hartee-Fock (HF), Becke and 3-parameter, Lee-Yang-Parr (B3LYP) with 6-31G(d) and 6-31+G(d,p) basis sets. The calculated geometries (bond length, bond angle and dihedral angle) were in a good agreement with the experimental data for both level of theories and basis sets. In case of IR frequencies the scaled calculated frequencies agreed reasonably well with the experimental results.Bangladesh Pharmaceutical Journal 19(2): 170-178, 2016