Sundaraganesan, N., Meganathan, C., Joshua, B.D., Mani, P. and Jayaprakash, A. (2008) Molecular Structure and Vibrational Spectra of 3-Chloro-4-Fluoro Benzonitrile by ab Initio HF and Density Functional Method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 71, 1134-1139.
https://doi.org/10.1016/j.saa.2008.03.019

has been cited by the following article:

• TITLE: Theoretical Study of N-Methyl-3-Phenyl-3-(4-(Trifluoromethyl) Phenoxy) Propan as a Drug and Its Five Derivatives

  AUTHORS: Qabas M. Abdul Hussein AL-Makhzumi, Hussein I. Abdullah, Ramzie R. AL-Ani

  KEYWORDS: Fluoxetine, AM1, PM3, DFT and HF: Thermodynamic Properties

  JOURNAL NAME: Journal of Biosciences and Medicines, Vol.6 No.8, August 29, 2018

  ABSTRACT: Quantum chemical calculation was correlated with geometrical structure and total energy of fluoxetine and its five derivatives. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio (HF), density functional theory (B3LYP), semi-empirical (AM1, PM3) methods with different basis sets to design the fluoxetine drugs and its derivatives by a Gaussian 09 W program. Theoretical optimized geometric parameters and vibrational frequencies of fluoxetine have been compared with the corresponding five derivatives data. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been determined. The theoretical study includes the calculation of the thermodynamic properties of the drugs and its derivatives like zero-point energy, enthalpy, entropy, ionization energy, electron affinity to make a correlation between the gained results. The results of the four methods were not very clear, but an correlation between the dipole moment (potential character), static distribution (an active site character) and HOMO-LUMO energies (energy for electron transfer) shows that the patent 1.5 was important derivatives as a recommended drug relative to fluoxetine drug.