عنوان

Modeling NMR chemical shifts :

(Number (ISBN

0841236224

(Number (ISBN

9780841236226

Erroneous ISBN

0841217254

Erroneous ISBN

9780841217256

Number

b768432

Title Proper

Modeling NMR chemical shifts :

General Material Designation

[Book]

Other Title Information

gaining insights into structure and environment /

First Statement of Responsibility

Julio C. Facelli, editor, Angel C. de Dios, editor.

Place of Publication, Distribution, etc.

[New York] :

Name of Publisher, Distributor, etc.

Distributed by Oxford University Press,

Date of Publication, Distribution, etc.

©1999.

Specific Material Designation and Extent of Item

x, 373 pages :

Other Physical Details

illustrations ;

Dimensions

24 cm

Series Title

ACS symposium series ;

Volume Designation

732

Text of 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 and sponsored by the Divisions of Computers in Chemistry and Physical Chemistry.

Text of Note

Includes bibliographical references and indexes.

Text of Note

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.

0

Title

Modeling NMR chemical shifts.

Parallel Title

Modeling nuclear magnetic resonance chemical shifts

Molecular structure, Congresses.

Nuclear magnetic resonance spectroscopy, Congresses.

Spectroscopie de la résonance magnétique nucléaire-- Congrès.

Structure moléculaire-- Congrès.

Chemische Verschiebung

Espectroscopia (congressos)

Kongress

Molecular structure.

NMR-Spektroskopie

Nuclear magnetic resonance spectroscopy.

Ressonância magnética nuclear (congressos)

Spectrocopie de la résonance magnétique nucléaire.

Structure moléculaire.

X300

Number

Edition

Class number

Book number

Class number

Class number

System Code

System Code

Dios, Angel C. de.

Facelli, Julio C.

International Symposium on NMR Chemical Shifts(2nd :1998 :, Boston, Mass.)

American Chemical Society., Division of Computers in Chemistry.

American Chemical Society., Division of Physical Chemistry.

American Chemical Society., Meeting(216th :1998 :, Boston, Mass.)

Date of Transaction

20201206140228.0

Electronic name

[Book]

Y