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Density Functional Theory Calculations, Spectroscopic (FT-IR, FT-RAMAN), Frontier Molecular Orbital, Molecular Electrostatic Potential Analysis of 5-Fluoro-2-Methylbenzaldehyde

  • Sehar Iyasamy , Krishnakumar Varadharajan EMAIL logo and Sivakumar Sivagnanam
Published/Copyright: October 12, 2016
Zeitschrift für Physikalische Chemie
From the journal Zeitschrift für Physikalische Chemie Volume 230 Issue 12

Abstract

The FT-IR and FT-Raman spectra of 5-fluoro-2-methylbenzaldehyde (5F2MB) have been recorded in the regions 4000–400 cm−1 and 4000–100 cm−1, respectively. Using the observed FT-IR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of vibrations of the compound were carried out. The optimum molecular geometry, vibrational frequencies and Raman scattering activities were calculated by density functional theory with B3LYP/6-311+G** basis sets. A close agreement was achieved between the calculated and observed frequencies by refinement of scale factors. Unambiguously normal modes of vibrational assignments have been made with the help of the GUASSVIEW 5.0 program and the potential energy distribution (PED) calculated by the density functional theory calculations. Natural bonding orbital (NBO) analyses were carried out to discuss the stability of the molecule. The molecular electrostatic potential (MEP) map and electron density map were drawn and analyzed. Using nuclear magnetic resonance (NMR) analysis, the chemical shifts of hydrogen atoms and carbon atoms were calculated. The charge distribution, Mullikan atomic charge values and HOMO–LUMO energy have been calculated to explore the reasons for the change in biological activity. Furthermore, the first hyperpolarizability and the dipole moment of the molecule have also been calculated.

Keywords: 5-fluoro-2-methylbenzaldehyde; HOMO–LUMO; Mulliken’s atomic charge; natural bonding orbital; molecular electrostatic potential

Acknowledgments

The author I. Sehar is grateful to University Grants Commission (UGC), New Delhi, for permitting him to do his research under FDP-XII Plan. The authors are also thankful to Sophisticated Analytical Instrumentation Facility (SAIF), IIT Chennai for providing spectral measurements.

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Supplemental Material:

The online version of this article (DOI: 10.1515/zpch-2016-0839) offers supplementary material, available to authorized users.

Received: 2016-6-30
Accepted: 2016-7-18
Published Online: 2016-10-12
Published in Print: 2016-12-1

©2016 Walter de Gruyter GmbH, Berlin/Boston

Articles in the same Issue

  1. Frontmatter
  2. Spectroscopic, Quantum Chemical, Physical and Antioxidant Studies on 2-Amino 4-Picolinium 4-Nitrobenzoate – An Organic Crystal for Nonlinear Optical and Biological Applications
  3. Density Functional Theory Calculations, Spectroscopic (FT-IR, FT-RAMAN), Frontier Molecular Orbital, Molecular Electrostatic Potential Analysis of 5-Fluoro-2-Methylbenzaldehyde
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https://doi.org/10.1515/zpch-2016-0839
Keywords for this article
5-fluoro-2-methylbenzaldehyde; HOMO–LUMO; Mulliken’s atomic charge; natural bonding orbital; molecular electrostatic potential

Articles in the same Issue

  1. Frontmatter
  2. Spectroscopic, Quantum Chemical, Physical and Antioxidant Studies on 2-Amino 4-Picolinium 4-Nitrobenzoate – An Organic Crystal for Nonlinear Optical and Biological Applications
  3. Density Functional Theory Calculations, Spectroscopic (FT-IR, FT-RAMAN), Frontier Molecular Orbital, Molecular Electrostatic Potential Analysis of 5-Fluoro-2-Methylbenzaldehyde
  4. A Green Approach to the Synthesis of Reduced Graphene Oxide using Sodium Humate
  5. Sintered Carbon Nanomaterials: Structural Change and Adsorption Properties
  6. Sonochemical Synthesis of Nanostructured ZnO/Ag Composites in an Ionic Liquid
  7. Preparation and Characterization of Al2O3 Doped TiO2 Nanocomposites Prepared from Simple Sol-Gel Method
  8. Solvation of Some Tetraalkylammonium Salts Investigated Conductometrically and Viscometrically in Binary Mixtures of Acetonitrile + Methanol at 298.15 K
  9. Volumetric, Ultrasonic and Viscometric Studies of Aspirin in the Presence of 1-Octyl-3-Methylimidazolium Bromide Ionic Liquid in Acetonitrile Solutions at T=(288.15–318.15) K
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