First-principles investigation of the vibrational properties of 3-tert-butylcyclohexene

• Authors: Katalin Gaál-Nagy
• Languages of publication: EN

Abstracts

EN

I present a first-principles investigation of the vibrational properties of the chiral molecule 3-tert-butylcyclohexene. The vibrational density of states (vDOS) of the two existing conformers has been calculated ab initio within the framework of density-functional theory and density-functional perturbation theory, using both the local-density approximation and the generalized-gradient approximation for the exchange-correlation potential. The vDOS of the two conformers are very similar. The vDOS has been investigated with respect to contributions of the cyclohexene ring and the tert-butyl group and also regarding the localization of vibrational modes. Additionally, the eigendisplacements of characteristic modes of 3-tert-butylcyclohexene have been analyzed.

Keywords

EN

ab initio calculations; density-functional theory; vibrational analysis

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2010
• Volume: 8
• Issue: 5
• Pages: 833-842

Dates

published

1 - 10 - 2010

online

22 - 7 - 2010

Contributors

author

Katalin Gaál-Nagy

• Dipartimento di Fisica, CNISM-CNR-INFM, and European Theoretical Spectroscopy Facility (ETSF), Università degli Studi di Milano, via Celoria 16, I-20133, Milano, Italy

References

• [1] G. Bellucci, G. Berti, M. Ferretti, G. Ingrosso, E. Mastrorilli, J. Org. Chem. 43, 422 (1978) http://dx.doi.org/10.1021/jo00397a010[Crossref]
• [2] R. Viani, J. Lapasset, J.-P. Aycard, H. Bodot, J. Org. Chem. 44, 899 (1979) http://dx.doi.org/10.1021/jo01320a001[Crossref]
• [3] S. K. Sadozai, J. A. Lepoivre, R. A. Dommisse, F. C. Alderweireldt, B. Soc. Chim. Belg. 89, 637 (1980)
• [4] G. Bellucci, G. Berti, G. Ingrosso, E. Mastrorilli, J. Org. Chem. 45, 299 (1980) http://dx.doi.org/10.1021/jo01290a019[Crossref]
• [5] G. Bellucci, G. Ingrosso, A. Marsili, E. Mastrorilli, I. Morelli, J. Org. Chem. 42, 1079 (1977) http://dx.doi.org/10.1021/jo00426a033[Crossref]
• [6] D. M. McCann P. J. Stephens, J. Org. Chem. 71, 6074 (2006) http://dx.doi.org/10.1021/jo060755+[Crossref]
• [7] P. Hohenberg, W. Kohn, Phys. Rev. 136B, 864 (1964) http://dx.doi.org/10.1103/PhysRev.136.B864[Crossref]
• [8] W. Kohn, L. J. Sham, Phys. Rev. 140A, 1133 (1965) http://dx.doi.org/10.1103/PhysRev.140.A1133[Crossref]
• [9] S. Baroni, P. Giannozzi, A. Testa, Phys. Rev. Lett. 58, 1861 (1987) http://dx.doi.org/10.1103/PhysRevLett.58.1861[Crossref]
• [10] P. Giannozzi, S. de Gironcoli, P. Pavone, S. Baroni, Phys. Rev. B 43, 7231 (1991) http://dx.doi.org/10.1103/PhysRevB.43.7231[Crossref]
• [11] S. de Gironcoli, Phys. Rev. B 51, 6773 (1995) http://dx.doi.org/10.1103/PhysRevB.51.6773[Crossref]
• [12] D. M. Ceperley, B. J. Alder, Phys. Rev. Lett. 45, 566 (1980) http://dx.doi.org/10.1103/PhysRevLett.45.566[Crossref]
• [13] J. P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981) http://dx.doi.org/10.1103/PhysRevB.23.5048[Crossref]
• [14] A. D. Becke, Phys. Rev. A 38, 2098 (1988) http://dx.doi.org/10.1103/PhysRevA.38.3098[Crossref]
• [15] C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 37, 785 (1988) http://dx.doi.org/10.1103/PhysRevB.37.785[Crossref]
• [16] N. Troullier, J. L. Martins, Phys. Rev. B 43, 1993 (1991) http://dx.doi.org/10.1103/PhysRevB.43.1993[Crossref]
• [17] A. DalCorso, S. Baroni, R. Resta, S. de Gironcoli, Phys. Rev. B 47, 3588 (1993) http://dx.doi.org/10.1103/PhysRevB.47.3588[Crossref]

Identifiers

DOI

10.2478/s11534-009-0167-9