Crystal Structure Optimization and Semi-Empirical Quantum Chemical Calculations of N-(3,4-Dichlorophenyl)-3-Oxo-Butanamide
The crystal structure of N-(3,4-Dichlorophenyl)-3-oxobutanamide (I) is optimized by semi-empirical methods using MOPAC2009 program. The optimized geometries from both Austin Model 1 (AM1) and Parametrization Model 6 (PM6) describe the conformational discrepancy and crystal packing. The energy minimized structures from both the models are in good agreement with X-ray crystal data. The intramolecular charge transfer interactions are studied from the molecular orbital calculations. The parametric molecular electrostatic potential (PMEP) calculated by AM1 semi-empirical method shows the involvement of oxygen and chlorine atoms in the crystal packing interactions. The aromaticity of phenyl ring in the structure is determined using HOMED calculations.
Zainal Arifin Ahmad, Muhd Ambar Yarmo, Fauziah Haji Abdul Aziz, Meor Yusoff Meor Sulaiman, Badrol Ahmad, Khairul Nizar Ismail, Norazharuddin Shah Bin Abdullah, Muhammad Azwadi Sulaiman and Ahmad Zahirani Ahmad Azhar
M. M. Jotani, "Crystal Structure Optimization and Semi-Empirical Quantum Chemical Calculations of N-(3,4-Dichlorophenyl)-3-Oxo-Butanamide", Advanced Materials Research, Vol. 620, pp. 82-86, 2013