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" Modeling NMR chemical shifts : "
Julio C. Facelli, editor, Angel C. de Dios, editor.
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BL
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| Record Number
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1014062
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b768432
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| Main Entry
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International Symposium on NMR Chemical Shifts(2nd :1998 :, Boston, Mass.)
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| Title & Author
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Modeling NMR chemical shifts : : gaining insights into structure and environment /\ Julio C. Facelli, editor, Angel C. de Dios, editor.
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| Publication Statement
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Washington, DC :: American Chemical Society ;[New York] :: Distributed by Oxford University Press,, ©1999.
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| Series Statement
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ACS symposium series ;; 732
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x, 373 pages :: illustrations ;; 24 cm
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| ISBN
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0841236224
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: 9780841236226
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0841217254
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9780841217256
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| Notes
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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 and sponsored by the Divisions of Computers in Chemistry and Physical Chemistry.
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| Bibliographies/Indexes
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Includes bibliographical references and indexes.
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| Contents
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Recent advances in nuclear magnetic shielding theory and computational methods / Cynthia J. Jameson -- Modeling NMR chemical shifts in polymers and amorphous matter / Isao Ando, Shigeki Kuroki, Hiromichi Kurosu, Masahito Uchida, and Takeshi Yamanobe -- NMR and quantum chemistry of proteins and model systems / Christina M. Szabo, Lori K. Sanders, William Arnold, Joshua S. Grimley, Nathalie Godbout, Michael T. McMahon, Benjamin Moreno, and Eric Oldfield -- NMR in catalysis : theoretical and experimental approaches / John B. Nicholas and James F. Haw -- 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 -- Extremely fast calculation of ¹³C chemical shift tensors using the bond polarization theory / Ulrich Sternberg and Wolfram Priess -- 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 -- The effect of electron correlation on the ¹⁹F chemical shifts in fluorobenzenes / Peter B. Karadakov, Graham A. Webb, and James A. England -- ¹⁷O NMR chemical shifts in peptides / S. Kuroki, K. Yamauchi, Hiromichi Kurosu, S. Ando, Isao Ando, A. Shoji, and T. Ozaki -- A conformational study of the L-alanine residue in polypeptides by ab initio ¹³C NMR shielding calculation / Hiromichi Kurosu, Kouji Fukuyama, Shigeki Kuroki, and Isao Ando -- ¹³C chemical shift-conformation relationship in the chromophores of rhodopsin and bacteriorhodopsin / Minoru Sakurai, Mitsuhito Wada, Hirohiko Houjou, Naoki Asakawa, and Yoshio Inoue -- Modeling of the ¹⁵N and ¹³C chemical shift tensors in purine / Julio C. Facelli, Jian Zhi Hu, Mark S. Solum, Ronald J. Pugmire, and David M. Grant -- Effects of hydrogen bonding on ¹H chemical shifts / Yufeng Wei and Ann E. McDermott -- An empirical analysis of proton chemical shifts in nucleic acids / Annick Dejaegere, Richard A. Bryce, and David A. Case -- A new proton NMR shielding model for alkenes / Ned H. Martin, Noah W. Allen, III, Everett K. Minga, Sal T. Ingrassia, and Justin D. Brown -- The NMR chemical shift : local geometry effects / Angel C. de Dios, Jennifer L. Roach, and Ann E. Walling -- Correlations between transition-metal NMR chemical shifts and reactivities / M. Bühl -- 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 -- 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 -- Modeling ¹⁷O NMR tensors (efg and chemical shifts) in oxides and polyoxometallates / Marc Henry -- Local and long-range effects on NMR shieldings in main-group metal oxides and nitrides / J.A. Tossell -- Ab initio calculations of ³¹P NMR chemical shielding anisotropy tensors in phosphates : the effect of geometry on shielding / Todd M. Alam -- Application of nuclear shielding surfaces to the fundamental understanding of adsorption and diffusion in microporous solids / Cynthia J. Jameson, A. Keith Jameson, Angel C. de Dios, Rex E. Gerald, II, Hyung-Mi Lim, and Pavel Kostikin.
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| Subject
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Molecular structure, Congresses.
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Nuclear magnetic resonance spectroscopy, Congresses.
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Spectroscopie de la résonance magnétique nucléaire-- Congrès.
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Structure moléculaire-- Congrès.
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Chemische Verschiebung
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Espectroscopia (congressos)
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Kongress
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Molecular structure.
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NMR-Spektroskopie
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Nuclear magnetic resonance spectroscopy.
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Ressonância magnética nuclear (congressos)
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Spectrocopie de la résonance magnétique nucléaire.
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Structure moléculaire.
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| Dewey Classification
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543/.0877
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| LC Classification
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QD96.N8M59 1999
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| NLM classification
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KW 90blsrissc
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VG 9500rvk
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| Added Entry
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Dios, Angel C. de.
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Facelli, Julio C.
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| Added Entry
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American Chemical Society., Division of Computers in Chemistry.
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American Chemical Society., Division of Physical Chemistry.
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American Chemical Society., Meeting(216th :1998 :, Boston, Mass.)
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| Parallel Title
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Modeling nuclear magnetic resonance chemical shifts
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