Investigations of electronic, chemical and non-linear optical properties of para-chloroacetophenone and meta-chloroacetophenone using density functional theory

Abstract

Quantum chemical calculations of para-chloroacetophenone (p-CAP) and metacholoroacetophenone (m-CAP) are carried out using 6-311++G(d,p) basis set and two different functionals, HF and B3LYP. The structural parameters are in good agreement with the experimental data. The electric dipole moment, polarizability and first hyperpolarizability values of the two selected compounds have been calculated at the same level of theory and basis set and the results shows that the PCAP can be used as a good non linear optical material. The total electron density and molecular electrostatic potential (MEP) surfaces of the molecules were constructed by using B3LYP/6-311++G(d,p) method to display reactive sites for electrophilic and nucleophilic attack.