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Theoretical and Spectroscopic investigations of conformations, rotational barriers and scaled vibrations of 2,3-dimethyl hexane

Aziz Aboulmouhajir, SAID Mouatarif, Mohiéeddine Hachim, Naoual El Hamdani, Mostafa Chhiba

Abstract


The 2,3-dimethyl hexane conformational isomerism has been investigated in detail, based on HF, Post-HF and DFT calculations at different basis set. The effect of size of basis, ZPE, thermal contributions, electronic correlation and optimization methods on the conformational stability was discussed. The rotational barriers from the most stable conformer to the lowest energy secondary conformers and their correspondent inversion barriers at both HF and MP2 methods using 6-31G* basis set have also been approached. A normal mode calculation of the most and less-stable conformers using a scaled ab initio force field in terms of non-redundant local symmetry coordinates have been made to elucidate the conformational dependence of the vibrational spectra.


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- M. Macchione, J.C. Jansen, G. De Luca, E. Tocci, M. Longeri, E. Drioli, Polymer, 2007, 48, 2619.

- Denis Bertina, Sandra Grimaldib, Marie Leblanca, Sylvain R.A. Marquea, Didier Siria, Paul Tordoa, J. Mol. Struct., 2007, 811, 255-266.

- Arthur J. LaPlante, Howard D. Stidham, Gamil A. Guirgis, Horace W. Dukes, J. Mol. Struct., 2012, 1023, 170-175.

- A. Suvitha, S. Periandy, M. Govindarajan, P. Gayathri Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015, 138, 900-912.

- E. B. Wilson, J. C. Decius, P. C. Cross, Molecular Vibrations (N. Y. : McGraw-Hill, 1955).

- S. Califano, Vibrational States (N. Y. : J. Willey and Sons, 1976).

- I.A. Shaaban, A.E. Hassan, A.M. Abuelela, W.M. Zoghaieb, T.A. Mohamed, Journal of Molecular Structure, 2016, 1003, 70-81.

- K.Govindarasu, E. Kavitha , Journal of Molecular Structure, 2015, 1088, 70-84.

- S. Subashchandrabose, V. Thanikachalam, G. Manikandan, H. Saleem, Y. Erdogdu, Spectrochimica Acta Part A, 2016, 157, 96-103.

- G. E. Segal (Ed.): Semiempirical Methods of Electronic Structure Calculation, Part B: Applications, Vol. 8. Plenum Press, London, New York, 1977.

- N. G. Mirkin, S. Krimm, J. Phys. Chem., 1993, 97, 13887.

- N. G. Mirkin, S. Krimm, J. Mol. Struct., 2000, 67, 550-551.

- Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004.

- J.M.L. Martin, C. Van Alsenoy, program GAR2PED, University of Antwerp, 2011.

- R. W. Hoffman, K. Menzel, Eur. J. Org. Chem., 2001, 1865.

- E. Koglin; R. J Meier,.Chem. Phys. Lett., 1999, 312, 284.

- J. Miao, S. Hua, S. Li, Chemical Physics Lett. , 2012, 541, 7-11.

- Y. Zhao, D.G. Truhlar, Theor. Chem. Acc., 2008, 120, 215.

- W.A. Herrebout, B.J. van der Veken, A. Wang, J.R. Durig, J. Phys. Chem., 1995, 99, 578.

- M.A. Murko, H. Castejon, K.B. Wiberg, J. Phys. Chem., 1996, 100, 16162.

- G.D. Smith, R.J. Jaffe, J. Phys. Chem. 1996, 100, 18 718.

- N.L. Allinger, J.T. Fermann, W.D. Allen, H.F. Schaefer III, J. Chem. Phys., 1997, 106, 5143.

- M. J. Hafezi, F. Sharif, J. Mol. Structure Theochem, 2007, 814, Issues 1-3, 43.




DOI: http://dx.doi.org/10.13171/mjc61/01701191705/aboulmouhajir

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