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.
Recommended Citation
Umar, Yunusa
(2022),
Investigation of the Molecular Structures, Electronic Properties and Vibrational Spectrum of Trifluoroacetophenone Using Density Functional Theory,
Yanbu Journal of Engineering and Science: Vol. 19:
Iss.
1, 43-50.
DOI: https://doi.org/10.53370/001c.34139
Available at:
https://yjes.researchcommons.org/yjes/vol19/iss1/6
