New PDF release: Modeling NMR Chemical Shifts. Gaining Insights into

By Julio C. Facelli, Angel C. de Dios

ISBN-10: 0841217254

ISBN-13: 9780841217256

ISBN-10: 0841236224

ISBN-13: 9780841236226

content material: fresh advances in nuclear magnetic protecting conception and computational equipment / Cynthia J. Jameson --
Modeling NMR chemical shifts in polymers and amorphous subject / Isao Ando, Shigeki Kuroki, Hiromichi Kurosu, Masahito Uchida, and Takeshi Yamanobe --
NMR and quantum chemistry of proteins and version platforms / Christina M. Szabo, Lori ok. Sanders, William Arnold, Joshua S. Grimley, Nathalie Godbout, Michael T. McMahon, Benjamin Moreno, and Eric Oldfield --
NMR in catalysis : theoretical and experimental techniques / John B. Nicholas and James F. Haw --
results of a static electrical box on molecular magnetic houses applying the CTOCD technique : protecting polarizabilities of CO, H₂O, and CH₄ compounds / M.B. Ferraro, M.C. Caputo, and C. Ridruejo --
super quick calculation of ¹³C chemical shift tensors utilizing the bond polarization conception / Ulrich Sternberg and Wolfram Priess --
overlaying the total periodic desk : relativistic density useful calculations of NMR chemical shifts in diamagnetic actinide compounds / Georg Schreckenbach, Stephen okay. Wolff, and Tom Ziegler --
The impact of electron correlation at the ¹⁹F chemical shifts in fluorobenzenes / Peter B. Karadakov, Graham A. Webb, and James A. England --
¹⁷O NMR chemical shifts in peptides / S. Kuroki, ok. Yamauchi, Hiromichi Kurosu, S. Ando, Isao Ando, A. Shoji, and T. Ozaki --
A conformational research of the L-alanine residue in polypeptides via ab initio ¹³C NMR protective calculation / Hiromichi Kurosu, Kouji Fukuyama, Shigeki Kuroki, and Isao Ando --
¹³C chemical shift-conformation dating within 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. furnish --
results of hydrogen bonding on ¹H chemical shifts / Yufeng Wei and Ann E. McDermott --
An empirical research of proton chemical shifts in nucleic acids / Annick Dejaegere, Richard A. Bryce, and David A. Case --
a brand new proton NMR protecting version for alkenes / Ned H. Martin, Noah W. Allen, III, Everett ok. Minga, Sal T. Ingrassia, and Justin D. Brown --
The NMR chemical shift : neighborhood geometry results / Angel C. de Dios, Jennifer L. Roach, and Ann E. Walling --
Correlations among transition-metal NMR chemical shifts and reactivities / M. Bühl --
Calculated chemical protective tensors as an reduction to elucidating the strategy of attachment of alkoxysilanes to magnesium chloride / E.A. Moore and N.J. Clayden --
Aluminum magnetic protective tensors and electrical box 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 --
neighborhood and long-range results on NMR shieldings in main-group steel oxides and nitrides / J.A. Tossell --
Ab initio calculations of ³¹P NMR chemical protecting anisotropy tensors in phosphates : the influence of geometry on protective / Todd M. Alam --
program of nuclear defensive surfaces to the elemental figuring out 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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42. Gauss, J. J. Chem. Phys. 1993, 99, 3629. 43. Gauss, J. Chem. Phys. Lett. 1992, 191, 614. 44. Gauss, J. Chem. Phys. Lett. 1994, 229, 198. 45. ; Stanton, J. F. J. Chem. Phys. 1995, 103, 3561. 46. ; Stanton, J. F. J. Chem. Phys. 1996, 104, 2574. 47. ; Bak, K. ; Jensen, H. J. A. J. Chem. Phys. 1994, 100, 8178. 48. ; Ruud, K. J. Magn. Reson. A 1995, 114, 212. 49. ; Schäfer, A. J. Chem. Phys. 1996, 105, 11051. 50. ; Ahlrichs, R. Chem. Phys. Lett. 1995, 243, 264. 51. Jameson, C. J. In Nuclear Magnetic Resonance; Webb, G.

J. Am. Chem. , 1991, 113, 5490. de Dios, A. ; Pearson, J. ; Oldfield, E. Science 1993, 260, 1491. de Dios, A. ; Oldfield, E. Chem. Phys. Lett. 1993, 205, 108. de Dios, A. ; Pearson, J. ; Oldfield, E. J. Am. 1993, 115, 9768. de Dios, A. ; Oldfield, E. J. Am. Chem. Soc. 1994, 116, 5307. de Dios, A. ; Laws, D. ; Oldfield, E. J. Am. Chem. Soc. 1994, 116, 7784. ; Pearson, J. ; Oldfield, E. J. Am. Chem. Soc. 1995, 117, 3800. Walling, A. ; Pargas, R. ; de Dios, A. C. J. Phys. Chem. 1997, 101, 7299. ; Bax, A.

For C , shifts of almost 10 ppm can be observed (4), while for N , the effects can be extremely large - up to -33 ppm with valine, for example (5), and for the (non-native) F nucleus in 4F-tryptophan, folding induces up to a 17 ppm chemical shift range in hen egg white lysozyme (6). Explaining these folding-induced shift changes has posed a major challenge for spectroscopists - not least because all of the protein structures involved are only of modest quality, at least as would be judged by "quantum chemical standards".

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Modeling NMR Chemical Shifts. Gaining Insights into Structure and Environment by Julio C. Facelli, Angel C. de Dios


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