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Title Modeling NMR chemical shifts : gaining insights into structure and environment / Julio C. Facelli, editor, Angel C. de Dios, editor
Published Washington, DC : American Chemical Society ; [New York] : Distributed by Oxford University Press, [1999]


Location Call no. Vol. Availability
 W'PONDS  543.0877 Fac/Mnc  AVAILABLE
Description x, 373 pages : illustrations ; 24 cm
Series ACS symposium series ; 732
ACS symposium series ; 732
Contents Machine derived contents note: Preface -- 1. Recent Advances in Nuclear Magnetic Shielding Theory and Computational Methods, Cynthia J. Jameson -- 2. Modeling NMR Chemical Shifts in Polymers and Amorphous Matter, Isao Ando et al. -- 3. NMR and Quantum Chemistry of Proteins and Model Systems, Christina M. Szabo et al. -- 4. NMR in Catalysis: Theoretical and Experimental Approaches, John B. Nicholas and James F. Haw -- 5. Effects of a Static Electric Field on Molecular Magnetic Properties Employing the CTOCD Method: Shielding Polarizabilities of CO, H2O, and CH4 Compounds, M. B. Ferraro, M. C. Caputo, and C. Ridruejo -- 6. Extremely Fast Calculation of 13C Chemical Shift Tensors Using the Bond Polarization Theory, Ulrich Sternberg and Wolfram Priess -- 7. Covering the Entire Periodic Table: Relativistic Density Functional Calculations of NMR Chemical Shifts in Diamagnetic Actinide Compounds, Georg Schreckenbach, Stephen K. Wolff, and Tom Ziegler -- 8. The Effect of Electron Correlation on the 19F Chemical Shifts in Fluorobenzenes, Peter B. Karadakov, Graham A. Webb, and James A. England -- 9. 17O NMR Chemical Shifts in Peptides, S. Kuroki et al. -- 10. A Conformational Study of the L-Alanine Residue in Polypeptides by Ab Initio 13C NMR Shielding Calculation, Hiromichi Kurosu et al. -- 11. 13C Chemical Shift--Conformation Relationship in the Chromophores of Rhodopsin and Bacteriorhodopsin, Minoru Sakurai et al. -- 12. Modeling of the 15N and 13C Chemical Shifts Tensors in Purine, Julio C. Facelli et al. -- 13. Effects of Hydrogen Bonding on 1H Chemical Shifts, Yufeng Wei and Ann E. McDermott -- 14. An Empirical Analysis of Proton Chemical Shifts in Nucleic Acids, Annick Dejaegere, Richard A. Bryce, and David A. Case -- 15. A New Proton NMR Shielding Model for Alkenes, Ned H. Martin et al. -- 16. The NMR Chemical Shift: Local Geometry Effects, Angel C. de Dios, Jennifer L. Roach, and Ann E. Walling -- 17. Correlations between Transition-Metal NMR Chemical Shifts and Reactivities, M. Buhl -- 18. Calculated Chemical Shielding Tensors as an Aid to Elucidating the Method of Attachment of Alkoxysilanes to Magnesium Chloride, E. A. Moore and N. J. Clayden -- 19. Aluminum Magnetic Shielding Tensors and Electric Field Gradients for Aluminum(I) Hydride, Aluminum(I) Isocyanide, and the Aluminum(I) Halides: Ab Initio Calculations, Myrlene Gee and Roderick E. Wasylishen -- 20. Modeling 17O NMR Tensors--efg and Chemical Shifts--in Oxides and Polyoxometallates, Marc Henry -- 21. Local and Long-Range Effects on NMR Shieldings in Main-Group Metal Oxides and Nitrides, J. A. Tossell -- 22. Ab Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: The Effect of Geometry on Shielding, Todd M. Alam -- 23. Application of Nuclear Shielding Surfaces to the Fundamental Understanding of Adsorption and Diffusion in Microporous Solids, Cynthia J. Jameson et al. -- Author Index -- Subject Index
Notes Developed from the Second International Symposium on NMR Chemical Shifts held at the 216th National Meeting of the American Chemical Society, Boston, Mass., Aug. 23-26, 1998
Bibliography Includes bibliographical references and indexes
Subject Nuclear magnetic resonance spectroscopy -- Congresses.
Molecular structure -- Congresses.
Genre/Form Conference papers and proceedings.
Author Facelli, Julio C.
Dios, Angel C. de.
American Chemical Society. Meeting (216th : 1998 : Boston, Mass.)
International Symposium on NMR Chemical Shifts (2nd : 1998 : Boston, Mass.)
LC no. 99024229
ISBN 0841236224 alkaline paper