Research Catalog

Modeling NMR chemical shifts : gaining insights into structure and environment

Title
Modeling NMR chemical shifts : gaining insights into structure and environment / Julio C. Facelli, Angel C. de Dios, editors.
Publication
Washington, DC : American Chemical Society, [1999], ©1999.

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TextRequest in advance QD96.N8 M59 1999Off-site

Details

Additional Authors
  • 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.)
Description
x, 373 pages : illustrations; c1999.
Series Statement
ACS symposium series ; 732
Uniform Title
ACS symposium series ; 732.
Subjects
Note
  • 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 (note)
  • Includes bibliographical references and index.
Contents
  • 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, Shigeki Kuroki and Hiromichi Kurosu / [et al.] -- 3. NMR and Quantum Chemistry of Proteins and Model Systems / Christina M. Szabo, Lori K. Sanders and William Arnold / [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, H[subscript 2]O, and CH[subscript 4] Compounds / M. B. Ferraro, M. C. Caputo and C. Ridruejo -- 6. Extremely Fast Calculation of [superscript 13]C 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 [superscript 19]F Chemical Shifts in Fluorobenzenes / Peter B. Karadakov, Graham A. Webb and James A. England -- 9. [superscript 17]O NMR Chemical Shifts in Peptides / S. Kuroki, K. Yamauchi and Hiromichi Kurosu / [et al.] -- 10. A Conformational Study of the L-Alanine Residue in Polypeptides by Ab Initio [superscript 13]C NMR Shielding Calculation / Hiromichi Kurosu, Kouji Fukuyama and Shigeki Kuroki / [et al.] -- 11. [superscript 13]C Chemical Shift - Conformation Relationship in the Chromophores of Rhodopsin and Bacteriorhodopsin / Minoru Sakurai, Mitsuhito Wada and Hirohiko Houjou / [et al.] --
  • 12. Modeling of the [superscript 15]N and [superscript 13]C Chemical Shifts Tensors in Purine / Julio C. Facelli, Jian Zhi Hu and Mark S. Solum / [et al.] -- 13. Effects of Hydrogen Bonding on [superscript 1]H 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, Noah W. Allen III and Everett K. Minga / [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 [superscript 17]O 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 [superscript 31]P 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, A. Keith Jameson and Angel C. de Dios / [et al.].
ISBN
0841236224
LCCN
99024229
OCLC
  • 40964922
  • ocm40964922
Owning Institutions
Columbia University Libraries