Molecular Structure, Vibrational Spectral Studies, NLO Properties and frontier molecular investigations of 2-Chloro-6-Fluoro Benzaldehyde by DFT

Authors

  • S. K. Tyagi  Associate Professor & Head, Department of Physics, CSSS (PG) College, Machhra, Meerut, India
  • Sachin Kumar  Associate Professor Head, Department of Physics, A.S (PG) College, Mawana, Meerut, India

DOI:

https://doi.org/10.32628/IJSRST218671

Keywords:

2-Chloro-6-fluoro benzaldehyde, NLO, Gaussian 09w DFT/B3LYP, thermodynamic parameters, dipole moment, polarizability, hyperpolarizability HOMO-LUMO.

Abstract

Benzaldehyde and its derivatives are the simplest in aromatic aldehydes and have wide range of use in different industries. Due to this reason, there exist a vast field of study of substituted benzaldehydes. Quantum mechanical calculations of geometries, energies, vibrational wave numbers and thermodynamic constants have been performed with Gaussian 09 program package using the beece-3-Lee-Yang-Parr- (B3LYP) functional supplemented with the standard 6-31G (DP). The optimized geometrical parameters obtained by computational methods. The thermodynamic properties as heat capacity, entropy and enthalpy of the titled compounds are derived also dipole moment, Polarizability and hyperpolarizability are calculated along with brief study of HOMO-LUMO is done.

References

  1. A. Nataraj, V. Balachandran, T. Karthick, J. Mol. Struct. 1006 (2011) 104–112.
  2. S. Takeuchi, M. Kochi, K. Sakaguchi, K. Nakagawa, T. Mizutani, Agric. Biol. Chem. 42 (1978) 1449.)
  3. Takao Itoh, J. Mol. Struct. 786 (1) (2006) 39.
  4. T.G. Strand, M.A. Tafipolsky, L.V. Vilkov, H.V. Volden, J. Mol. Struct. 443 (1–3) (1998) 9.
  5. E. Bock, E. Tomchuk, Can. J. Chem. 50 (1972) 2890.
  6. Peter D.J. Anderson, M. Tereza Fernandez, Gabriella Pocsfalvi, Rod S. Mason, J. Chem. Soc. Perkin Trans. 2 (1997) 873
  7. Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks et al.
  8. B.S. Yadav, S.K. Tyagi, M.K. Yadav, Material Science Research India Vol 3 (2) (2005), 203
  9. B.S.Yadav,Vibha Sharma,Sachin Kumar, International Journal of Engineering Science Invention (IJESI) ISSN (Online): 2319 – 6734, ISSN (Print): 2319 – 6726 www.ijesi.org ||Volume 7 Issue 12 Ver I || Dec 2018 || PP 09-15
  10. B.S.Yadav,Vibha Sharma,Sachin Kumar, 2018 IJSRST | Volume 4 | Issue 11 | Print ISSN: 2395-6011 | Online ISSN: 2395-602X Themed Section: Science and Technology DOI : https://doi.org/10.32628/IJSRST18401165
  11. Seema, B.S.Yadav, Sachin Kumar, International Journal for Research in Engineering Application & Management (IJREAM) ISSN : 2454-9150 Vol-05, Issue-02, May 2019
  12. Seema, B.S.Yadav, Sachin Kumar, Volume 10 Number 07 July 2019, Universal Review Scientific Information and Technological Board of Sadhana

International Journal of Scientific Research in Science and Technology

Downloads

Published

2021-12-30

Issue

Volume 8, Issue 6, November-December-2021

Section

Research Articles

License

Copyright (c) IJSRST

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

[1]
S. K. Tyagi, Sachin Kumar "Molecular Structure, Vibrational Spectral Studies, NLO Properties and frontier molecular investigations of 2-Chloro-6-Fluoro Benzaldehyde by DFT" International Journal of Scientific Research in Science and Technology(IJSRST), Online ISSN : 2395-602X, Print ISSN : 2395-6011,Volume 8, Issue 6, pp.481-483, November-December-2021. Available at doi : https://doi.org/10.32628/IJSRST218671