NMR and inelastic incoherent neutron scattering (IINS) studies of monohydroxy-17 and -21-substituted derivatives of progesterone

Solid State Nuclear Magnetic Resonance

Volumn 25, Issue 1-3, 2004, Pages 21-27

  Szyczewski, A ^a   Holderna Natkaniec K ^a   Natkaniec, I ^b,c  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

^b JOINT INSTITUTE FOR NUCLEAR RESEARCH   (Russian Federation)

^c INSTITUTE OF NUCLEAR PHYSICS   (Poland)

Author keywords

17 hydroxy progesterone; 21 hydroxy progesterone; 1H NMR; DFT methods; Gaussian; IINS; PDS; Progesterone; Steroids

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; CORRELATION METHODS; CRYSTAL LATTICES; CRYSTAL SYMMETRY; ENERGY TRANSFER; HYDROGEN BONDS; MOLECULAR VIBRATIONS; NEUTRON SCATTERING; NUCLEAR MAGNETIC RESONANCE; OPTIMIZATION; PHONONS; PROTONS; QUANTUM THEORY; THERMAL EFFECTS; X RAY DIFFRACTION ANALYSIS;

DENSITY FUNCTIONAL THEORY (DFT); INTERNAL DYNAMICS;

BIOLOGICAL MATERIALS;

DRUG DERIVATIVE; HYDROXIDE; HYDROXIDE ION; PROGESTERONE; PROTON; QUANTUM DOT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; ELASTICITY; ENERGY TRANSFER; EVALUATION; METHODOLOGY; NEUTRON DIFFRACTION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; TEMPERATURE; VALIDATION STUDY;

COMPUTER SIMULATION; ELASTICITY; ENERGY TRANSFER; HYDROXIDES; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NEUTRON DIFFRACTION; PROGESTERONE; PROTONS; QUANTUM DOTS; TEMPERATURE;

EID: 0346724315     PISSN: 09262040     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssnmr.2003.03.021     Document Type: Article

References (12)

1. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. 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. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, 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.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, 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 98 (Revision A.7), Gaussian, Inc., Pittsburgh PA, 1998.
2. Becke A.D. A new mixing of Hartree-Fock and local density-functional theories. J. Chem. Phys. 98:1993;1372.
3. Lee C., Yang W., Parr R.G. Development of the Colle-Selvetti correlation - energy formula into a functional of the electron density. Phys. Rev. B. 37:1988;785.
4. I. Natkaniec, S.I. Bragin, J. Brankowski, J. Mayer, in: Proceedings of the ICANS XII Meeting, Abington 1993, RAL Report 94-025, Vol. I, 1994, p. 89.
5. van Vleck J.H. The dipolar broadening of magnetic resonance lines in crystals. Phys. Rev. 74:1948;1168.
6. 3. Cryst. Struct. Commun. 1:1972;9.
7. 3. Acta Crystallogr. B29:1971;103.
8. Woessner D.E. Spin relaxation processes in a two-proton system undergoing anisotropic reorientation. J. Chem. Phys. 36:1962;1.
9. Andrew E.R., Jurga K., Radomski J.M., Reynhardt E.C. Proton relaxation NMR study of polycrystalline progesterone. Solid State NMR. 1:1992;121.
10. Holderna-Natkaniec K., Szyczewski A., Natkaniec I., Khavryutchenko V.D., Pawlukojc A. Progesterone and testosterone studies by neutron-scattering methods and quantum chemistry calculations. Appl. Phys. A. 74(Suppl.):2002;1274.
11. 3derna-Natkaniec, I. Natkaniec, The IINS/Quantum Chemical studies of 17α- and 21-hydroxy-derivatives of progesterone, J. Mol. Struct., in press.
12. J. Tomkinson, A.J.J. Ramirez-Cuesta, S.F. Parker, ISIS Facility RAL CLRC Chilton, A auntie Climax a users guide, version 3.0.