Internal Dynamics of Norethisterone by NMR, IINS and QC Methods

Abstract:

The low-temperature inelastic incoherent neutron scattering spectrum of norethisterone was compared with that calculated by the density functional theory method. The quantum chemical calculations permitted proposing the assignment of the vibrational modes. In particular, the dynamics of the methyl group substituted at C(13) of the steroid skeleton was analysed on the basis of the neutron scattering spectra and temperature dependence of the spin-lattice relaxation time (1H NMR).

• Periodical: Solid State Phenomena (Volume 112)
• Pages: 93-100
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.112.93
• Online since: May 2006
• Authors: Krystyna Holderna-Natkaniec, Ireneusz Natkaniec, Kazimierz Jurga, Dorota Nowak, Andrzej Szyczewski
• Keywords: Internal Dynamics of Methyl Group, Steroids Compounds, Vibrational Spectoscopy

References

[1] J.P. Marnon, J. Lepicard , J. Delettre , C.R. Acad. Sci. Paris C 282 (1976) p.387.

[2] A. Abraham, The Principle of Magnetism, Oxford University Press, Oxford, (1961).

[3] C.P. Slichter, Principles of Magnetic Resonance, Springer-Verlag Berlin Heidelberg new York, (1978).

[4] S.W. Lovesey, Theory of Neutron Scattering from Condensed Matter, Clarendon Press, Oxford, (1984).

[5] A.J. Dianoux, G. Lander, (Eds), Neutron data Booklet, ILL Neutrons for Sciences, Grenoble, (2003).

[6] I. Natkaniec, S.I. Bragin, J. Brankowski, J. Mayer, Proceedings of the ICANS XII Meeting, Abington, 1993, vol. I, 1994, RAL Report, 94-025, I, p.89, and www. jinr. ru.

[7] M.J. Frish, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.D. Zakrzewski , J.A. Montgomery, 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. Pomeli, C. Adamo, S. Clifford, J. Ochterski, G.A. Patersson, P.Y. Ayala , Q. Cui, K. Morokuma, D.K. Malick., A.D. Rabuck, K. Raghavachari., J.B. Foresman., J. Cioslowski, J.V. Ortiz, B.B. Stefanov., G. Liu., A. Liashenko., P. Piskorz., I. Komaromi., R. Gomperts., R.L. Martin, D. Fox, T. Keith., M.A. Al-laham, C.Y. Peng., A. Nanayakkara, C. Gonzalez, M.P. Challacomber., P.M.W. Gill, B.G. Johnson., W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon., E.S. Replogle, J.A. Pople., GAUSSIAN 03, Gaussian, Inc., Pittsburgh PA, (2003).

[8] A.D. Becke, J. Chem. Phys., 98, (1993) p.5648.

[9] A. D Becke, J. Chem. Phys., 97, (1992) p.9173.

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

[11] L. Laaksonen, gOpenMol 2. 32, Center for Scientific Computing, Espoo, Finland, (2002).

[12] Z. Galdecki, P. Grochulski, Z. Wawrzek, W. L. Duax, J. Cryst. Spectr. Res. 19 (1989) p.941.

[13] K. Holderna-Natkaniec, K. Jurga, I. Natkaniec, D. Nowak, A. Szyczewski, Chem. Phys. 317 (2005) p.178.

DOI: 10.1016/j.chemphys.2005.06.043

[14] A.J.J. Ramirez-Cuesta, Comp. Phys. Commun., 157, (2004) 226.

[15] V. Yu. Kazimirov, I. Natkaniec, Comm. JINR, P14-2003-48, Dubna (2003).

[16] www. ccdc. cam. ac. uk.

[17] K. Holderna-Natkaniec, I. Natkaniec, in preparation.

[18] N. Blombergen, E.M. Purcell, R.V. Pond, Phys. Rev., 73, (1948) p.679.