GET THE APP

Spectroscopic Analysis, Electronic, Optical and Thermodynamical Properties of 2-amino-5-fluorobenzonitrile by Ab Initio Methods | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission Systemof respective journal.

Abstract

Spectroscopic Analysis, Electronic, Optical and Thermodynamical Properties of 2-amino-5-fluorobenzonitrile by Ab Initio Methods

Author(s): Arockiasamy Ajaypraveenkumar, Ganapathi Raman R

2-Amino-5-fluorobenzonitrile (2A5FBN), a novel molecule has been reported after mutually experimental and theoretical approaches on molecular atomic structure, vibrational spectra, Non-linear Optics (NLO) properties, Natural Bond Orbital (NBO) analysis and Molecular Electrostatic Potential (MEP). The Fourier Transform Infrared Spectroscopy (FTIR) (400-4000 cm-1) and FT-Raman spectra (50-3500 cm-1) of 2A5FBN were recorded. The density functional Hybrid functional Becke, three-parameter, Lee-Yang-Parr (HF/B3LYP) methods with 6-311++G (2d, p) as higher basis set was determined the molecular geometry, harmonic vibrational frequencies and bonding features of 2A5FBN in the ground state. Time-dependent Density Functional Theory (TD-DFT) has produced the calculated energy and oscillator strength. The calculated Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies show that charge transfer occurs within the molecule. Mulliken Population Analysis (MPA) and Natural Population Analysis (NPA) on charges also have been evaluated. Eventual investigation on thermodynamic parameters like enthalpy, Gibbs free energy, zero point energy, entropy, heat capacity, dipole moment and atomic charges have also been conducted. Finally, spectra of the title compound have good complement while compared with the calculation results were applied to simulate infrared and Raman spectra.


PDF

Select your language of interest to view the total content in your interested language

30+ Million Readerbase
SCImago Journal & Country Rank
Google Scholar citation report
Citations : 15261

Der Pharma Chemica received 15261 citations as per Google Scholar report

Der Pharma Chemica peer review process verified at publons
Der Pharma Chemica- Journals on pharmaceutical chemistry