Molecular structure, Vibrational spectroscopic, HOMO, LUMO, NBO, and NLO studies of 4-Cyano-2-methoxybenzenesulfonyl chloride

Authors

  • K Nagarajan NEHRU MEMORIAL COLLEGE PUTHANAMPATTI TRICHIRAPALLI TAMILNADU INDIA
  • V Krishnakumar Periyar University salem

DOI:

https://doi.org/10.37591/jomcct.v9i2.886

Keywords:

4C2MBSC FTIR HOMO–LUMO NBO NLO First hyperpolarizability

Abstract

The vibrational spectroscopic studies of 4-Cyano-2-methoxybenzenesulfonyl Chloride (4C2MBSC) were carried out. 4C2MBSC and its derivatives present in many biologically active compounds. The spectroscopic properties and chemical significance in particular, sulfonyl chloride and its derivatives have been studied extensively by spectroscopic (FTIR spectra) and theoretical methods. The infrared spectrum of this compound was recorded in condensed states. The molecular geometry, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), first order hyperpolarizability and thermodynamic properties of 4C2MBSC have been computed with the help of density functional theory (B3LYP) and ab initio (HF) methods with the 6-311+G(d,p) basis set. The HOMO and LUMO energy gap explains the charge transfer interactions taking place within the molecule. NBO study explains charge delocalization of the molecule. The contributions of the different modes to each wave number were determined using potential energy distributions (PEDs). The experimental and calculated results were consistent with each other. The non-linear optical activity (NLO) values were calculated

Author Biographies

  • K Nagarajan, NEHRU MEMORIAL COLLEGE PUTHANAMPATTI TRICHIRAPALLI TAMILNADU INDIA

    PHYSICS

    ASSSOCIATE PROFESSOR

  • V Krishnakumar, Periyar University salem

    Dean CDC

    Physics department

References

.Igoe, N.; Bayle, E. D.; Tallant, C.; Fedorov, O.; Meier, J. C.; Savitsky, P.;Rogers, C.; Morias,Y.; Scholze, S.; Boyd, H.; Cunoosamy, D.; Andrews,D. M.; Cheasty, A.;Brennan, P.;Muller,. S.; Knapp, S.; Fish, P. V. J.Med. Chem. 2017, 60, 6988–7011.

. Elliott D. Bayle, Niall Igoe, and Paul V. Fish, Org. Synth. 2017, 94, 198-216

. P.Pulay, G. Fogarasi, G. Pongor, J.E. Boggs, A. Vargha, J. Am. Chem. Soc. 105(1983) 7037-7047

. Gaussian 09 Program, Gaussian Inc., Wallingford, CT, 2009.

. A.D. Becke, J. Chem. Phys. 98 (1993) 5648–5652.

. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.

. A.Frisch, A.B.Nielson, A.J.Holder Gauss View Users Manual,Gaussian Inc.,Pittsburgh,PA.2000

. T. Sundius, J. Mol. Struct. 218 (1990) 321–326.

. M.H. Jamroz, Vibrational Energy Distribution Analysis VEDA 4, Warsaw, 2004.

.V.Vasantha Kumar, M. Nagabhushanam, J.Laxmikanth Rao, Spectrochemica Acta Part.A .

Molecular and Bimolecular Spectroscopy 116(2013) 31-40.

. M.H. Jamroz, J.C. Dobrowolski, R. Brzozowski, J. Mol. Struct. 787 (2006) 172–183.

.C. Cırak, S. Demir, F. Ucun, O. Cubuk, Spectrochim. Acta Part A: Mol. Biomol.Spectrosc.

(2011) 529–532.

. B.S. Yadav, I. Ali, P. Kumar, P. Yadav, Indian J. Pure Appl. Phys. 45 (2007) 979.

. G.Varsanyi, Vibrational Spectra of 700 Benzene Derivatives, vol. I–II, Academic.

Kiaclo,.Budapest, 1973.

.S. George, Infrared and Raman Characteristic Group frequencies, Tables and Charts , 3rd ed.

Wiley, Chichester, 2001.

. M. Arivazhagan, V. Krishnakumar, R. John Xavier, G. Illango, V. Balachandran,

Spectrochimica. Acta Part A 72 (2009) 941.

. G. Socrates, Infrared and Raman Characteristic Group Frequencies, third ed., John Wiley &

Sons,Ltd., Chichester, 2001.

. G. Eazhilarasi, R. Nagalakshmi, V. Krishnakumar, spectrochimica Acta part A 71 (2008)

−507.

.V. Krishnakumar, N. Surumbarkuzhali, S. Muthunatesan, Spectrochimica Acta Part A 71

(2009)1810–1813.

. N.B. Colthup, L.H. Daly, S.E. Wiberly, Introduction to Infrared and Raman Spectroscopy,

third ed.Academic Press, Boston, MA, 1990.

. N.P.G. Roeges, A Guide to the Complete Interpretation of Infrared Spectra of Organic

Structures, Wiley, New York, 1994.

. J. Karpagam, N. Sundaraganesan, S. Sebastian, S. Manoharan, M. Kurt, J. Raman.

Spectorsc. 41 (2010) 53–62.

. D.A. Kleinman, Phys. Rev. 126 (1962) 1977–1979.

. R. G. Pearson, Science, 1963,151, 172.

. K. Govindarasu, E. Kavitha, Spectrochimica Acta Part A: Molecular and Bimolecular

Spectroscopy,133 (2014) 799-810.

.M. Arivazhagan, S. Prabhakaran, R. Gayathri, Spectrochimica Acta Part A: Molecular and

Bimolecular Spectroscopy,82 (2011) 332– 339

. A.B. Raschi, E. Romano, Spectochim. Acta A 77 (2010) 497–505.

. J.Choo, S. Kim, H. Joo, Y. Know, J. Mol. Struct. 587 (2002) 1–8.

. J.Sponer, P. Hobza, Int. J. Quant. Chem. 57 (1996) 959–970.

. G. Santhi, V. Balachandran and V. Karpagam Elixir Vib. Spec. 36 (2011) 3373-3387

Downloads

Published

2018-10-22

Issue

Vol. 9 No. 2 (2018)

Section

Research Articles

License

Declaration and Copyright Transfer Form

(to be completed by authors)

I/ We, the undersigned author(s) of the submitted manuscript, hereby declare, that the above manuscript which is submitted for publication in the STM Journals(s), is not published already in part or whole (except in the form of abstract) in any journal or magazine for private or public circulation, and, is not under consideration of publication elsewhere.

  • I/We will not withdraw the manuscript after 1 week of submission as I have read the Author Guidelines and will adhere to the guidelines.
  • I/We Author(s ) have niether given nor will give this manuscript elsewhere for publishing after submitting in STM Journal(s).
  • I/ We have read the original version of the manuscript and am/ are responsible for the thought contents embodied in it. The work dealt in the manuscript is my/ our own, and my/ our individual contribution to this work is significant enough to qualify for authorship.
  •  I/We also agree to the authorship of the article in the following order:

Author’s name                                    

 

1. ________________

2. ________________

3. ________________

4. ________________

 

We  Author(s) tick this box and would request you to consider it as our signature as we agree to the terms of this Copyright Notice, which will apply to this submission if and when it is published by this journal.