Investigation of the Molecular Structures, Electronic Properties and Vibrational Spectrum of Trifluoroacetophenone Using Density Functional Theory

Abstract

Trifluroacetophenone is considered a highly efficient, inexpensive, and green organocatalyst that is used in organic synthesis. Geometry optimization, electronic properties, and frequency calculations of 2,2,2-trifluoroacetophenone are performed using the B3LYP density functional theory method and the 6-311++G(d, p) basis set. The geometrical parameters, frontier molecular orbitals, molecular electrostatic potential surface, and simulated infrared spectrum are reported. The structural parameters are compared with available X-ray diffraction experimental values, and the calculated electronic properties are compared with those of its structural analogue, acetophenone.