Welcome to Open Science
Contact Us
Home Books Journals Submission Open Science Join Us News
A Study on the Effect of Hydrogen Bonding, Molecular Structure, Nmr, Homo, Lumoand Vibrational Analysis of 3-Fluoro-P-Anisaldehyde by Density Functional Theory
Current Issue
Volume 2, 2015
Issue 3 (May)
Pages: 12-26   |   Vol. 2, No. 3, May 2015   |   Follow on         
Paper in PDF Downloads: 45   Since Sep. 19, 2015 Views: 1717   Since Sep. 19, 2015
N. Jayamani, Department of Physics, Vivekanandha College of Arts and Sciences for Women (Autonomous), Namakkal, India.
J. Tamilkani, Department of Physics, Vivekanandha College of Arts and Sciences for Women (Autonomous), Namakkal, India.
V. Devi, Department of Physics, Vivekanandha College of Arts and Sciences for Women (Autonomous), Namakkal, India.
Vibrational spectral analysis was carried out for 3-Fluoro-p-anisaldehyde (FPA) by using the FTIR and FT-Raman spectroscopy in the range of 4000cm-1 -400cm-1 and 4000cm-1 -50cm-1 respectively. The theoretical computational density functional theory (DFT/B3LYP) was performed at 6-31G* level to drive equilibrium geometry, vibrational wavenumbers, infrared intensities and Raman scattering activities. The Quantum chemical parameters such as the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELOMO), energy gap (∆E), chemical potential (Pi), global hardness (η) and the softness (σ) were calculated. The theoretical electronic absorption spectra have been calculated by using CIS method. 1H and 13C Nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by using gauge invariant atomic orbital (GIAO) method. The total atomic charges, natural charges and thermodynamic parameters were also calculated. In addition, the molecular electrostatic potential (MESP) contour/surface has been carried out at the DFT level. As expected, the results show the greater stability and stronger hydrogen bond between fluorine and methoxy group.
3-Fluoro- P-Anisaldehyde, DFT, Vibrational Spectra, HOMO-LUMO
Karl - Georg Fahlbusch, Franz-Josef Hammerschmidt, Johannes Ponten, Wilhelm Pickenhagen, Dietmer Schatkowski, Kurt Bauer, Dorothea Garbe and Horst Surburg “Flavers and Fragrances” in ullmanns Encyclopedia of industrial chemistry wiley-VCH, weinhum, (2003).
Mark Index, 11th Edition, 693.
N. Jayamani; N. Geetha, Elixir Vib. Spec. 54B (2013) 12723-12736.
Mehmet Karabaccak, Ali Coruth, Mustafa Kurt, J. Mol. Struct. 892 (2008) 125-131.
M. S. Mosoud, M.K. Awad, M.A. Shaker, M. M. T. EI Tahaway, Corros. Sci. 52(2010) 2387-2396.
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheesman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y.Ayala, Q. Cui, K. Morokuma, N. Roga, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Rahavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. AL – Laham, C.Y. Penng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head – Gordon, E.S. Replogle, J.A. Pople, Gaussian 09, Revision A 11.4, Gaussian Inc., Pittsburgh, PA, (2009).
A.D. Becke, J. Chem. Phys., 98 (1993) 5648.
C. Lee, W. Yang, R.G. Parr, Phys. Rev., B37 (1988) 785.
A. D. Buckingham, Adv. Chem. Phys. 12 (1967) 107.
D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. 94 (1994) 195.
G. Maroulis, J. Chem. Phys. 113 (2000) 1813.
P. L. Polavarapu, J. Phys. Chem., 94 (1990) 8106.
G. Keresztury, Raman spectroscopy: Theory, in Handbook of Vibrational Spectroscopy, J.M. Chalmers, P.R. Griffiths (edn), John Wiley & Sons, Ltd., 1 (2002) 71.
R. G. Parr, D. A Donnelly, M. Levy, W. E .Palke, J. Chem. Phys. 68 (1978) 3801.
R. G. Parr and R. G. Pearson, J.Am. Chem. Soc. 105, (1983), 7512.
R. G. Pearson, Inorg. Chem. 27, (1988), 734.
P. Geerlings, F. De Proft and W. Langenaeker, Chem. Rev., 103, (2003), 1793.
K. Wolinski, J. F. Hilton, P. Pulay, J. Mol. Struct. (Theochem) 711 (2004) 25.
I Fleming, Frontier Orbitals and Organic Chemical Reactions, John Wily and Sons, New York, (1976).
Y. Morino, T. Shimanouchi, IUPAC Commission on Molecular Structure on spectroscopy, Pure. Appl. Chem., 50 (1978) 1707.
G. Rauhut, P. Pulay, J. Phys. Chem., 99 (1995) 3093.
D. N. Sathyanarayanan, Vibrational Spectroscopy Theory and Application, New Age International Publishers, New Delhi, (1996).
L. D. S Yadav, Organic Spectroscopy, India.
Jag Mohan, Organic Spectroscopy, Principles and Applications, Second edition, Narosa Publishing House, New Delhi, (2009).
Robert M. Silverstein, G. Clayton Bassler, Terence C. Morrill, Spectrometric Identification of Organic Compounds, John wiley & Sons, New York, (1981).
FJ Luque, M Orozco, PK Bhadane, SR Gadre, J. phys. Chem., (1993, 97), 9380-9384.
Socrates, Infrared Characteristic Group Frequencies, Wiley, New York, (1980).
N.B. Colthup, L.H. Daly, S.E. Wiberly, Introduction to Infrared and Raman Spectroscopy, third ed., Academic Press, Boston, (1990).
C. James, A. Amal Raj, R. Reghunathan, I. Hubert Joe, V. S. Jayakumar, J. Raman Spectrosc. 37 (2006) 1381.
J.-n. Liu, Z.-r. Chen, S.-f. Yuan, J. Zhejiang Univ. Sci. B 6 (2005) 584.
I. Fleming, Frontier Orbitals and Organic Chemical Reactions, John wiley & Sons, New York, NY, USA, (1976).
K. Fukuli, T. Yonezawa, H. Shingu, J. Chem. Phys.20 (1952) 722.
C. H. Chobi, M. kertesz, j. Phys. Chem. 101A (1997) 3823.
International Journal of Current Research Vol. 3, Issue, 5, PP. 078-083, May, (2011).
S. Gunasekaran, R. A. Balaji, S. Kumerasan, G. Anand, S. Srinirasan, Can. J. Anal. Sci. Spectrosc. 53 (2008) 149.
V. Krishna Kumar, R. Sangeetha, D. Barathi, R. Mathammal, N. Jayamani, Molecular and Biomolecular Spectroscopy 118 (2014) 663-671.
Js Murray and K sen, Molecular Electrostatic Potentials, Concepts and Applications, Elsevier, Amsterdam, 1996.
SR Gadre, RN Shirsat, Electrostatics of Atoms and Molecules Universities Press, (2001).
I Alkorta, JJ Perez, Int. J. Quant. Chem. (1996, 57), 123-135.
D.B. Kleinman, Phys. Rev. 126 (1962) 1977–1979.
E Scrocco, J Tomasi, Advances in Quantum Chemistry, (Ed. P. Lowdin), Academic Press, New York, (1978).
FJ Luque, M Orozco, PK Bhadane, SR Gadre, J. Phys. Chem., (1993, 97), 9380-9384.
J Sponer and P Hobza, Int. J. Quant. Chem., 1996, 57, (959-970).
Onkar Prasad, Amarendra Kumar, Vijay Narayan, Hriday N. Mishra, Rajesh K.Srivastava and Leena Sinha, J. Chem. Pharm. Res., (2011), 3(5): 668-677.
D. Avci, y. Atalay, M. Sekerci and M. Dincer, Spectrochim. Acta A 73 (2009), 212-217.
H. O. kalinowski; S. Berger, Braun, S. In carbon-13 NMR Spectroscopy; John Wiley sons: Chicheter, (1988).
K. Pihlajo and E. Kleinpeter (Eds.): Carbon-13 NMR Chemical shifts in structural and sterochemical Analysis, VCH Publishers, Deerfield Beach, (1994).
Keynotes in Organic Chemistry by Andrew F. Parsons. Blackwell Publishing: Oxford, UK, (2003).
S. Ramachandran; G. Relraj, Journal of Chemical and Pharmaceutical Research, (2012), 4(12): 5126-5138.
M. Alcolea Palafox, int J Quant Chem, 77 (2000) 661.
Open Science Scholarly Journals
Open Science is a peer-reviewed platform, the journals of which cover a wide range of academic disciplines and serve the world's research and scholarly communities. Upon acceptance, Open Science Journals will be immediately and permanently free for everyone to read and download.
Office Address:
228 Park Ave., S#45956, New York, NY 10003
Phone: +(001)(347)535 0661
Copyright © 2013-, Open Science Publishers - All Rights Reserved