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

By Julio C. Facelli, Angel C. de Dios

content material: contemporary advances in nuclear magnetic protective conception and computational tools / Cynthia J. Jameson --
Modeling NMR chemical shifts in polymers and amorphous topic / Isao Ando, Shigeki Kuroki, Hiromichi Kurosu, Masahito Uchida, and Takeshi Yamanobe --
NMR and quantum chemistry of proteins and version platforms / Christina M. Szabo, Lori okay. Sanders, William Arnold, Joshua S. Grimley, Nathalie Godbout, Michael T. McMahon, Benjamin Moreno, and Eric Oldfield --
NMR in catalysis : theoretical and experimental methods / John B. Nicholas and James F. Haw --
results of a static electrical box on molecular magnetic homes applying the CTOCD procedure : protective polarizabilities of CO, H₂O, and CH₄ compounds / M.B. Ferraro, M.C. Caputo, and C. Ridruejo --
super speedy calculation of ¹³C chemical shift tensors utilizing the bond polarization thought / Ulrich Sternberg and Wolfram Priess --
protecting the whole periodic desk : relativistic density practical calculations of NMR chemical shifts in diamagnetic actinide compounds / Georg Schreckenbach, Stephen ok. Wolff, and Tom Ziegler --
The influence 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, okay. Yamauchi, Hiromichi Kurosu, S. Ando, Isao Ando, A. Shoji, and T. Ozaki --
A conformational research of the L-alanine residue in polypeptides by way of ab initio ¹³C NMR protective calculation / Hiromichi Kurosu, Kouji Fukuyama, Shigeki Kuroki, and Isao Ando --
¹³C chemical shift-conformation courting 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. provide --
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 protective 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 protecting tensors as an relief 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 impression of geometry on protective / Todd M. Alam --
software of nuclear protecting 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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Mikkelsen, Κ. ; Helgaker, T. J. Phys. , 1996, 100, 19771. Åstrand, P. ; Mikkelsen, Κ. ; Helgaker, T. J. Chem. Phys. 1998, 108, 2528. ; Farrar, T. ; J. Chem. Phys. 1995, 102, 5118. ; Farrar, T. ; Ber. Bunsenges. Phys. Chem. ; Farrar, T. C. Ber. Bunsenges. Phys. Chem. 1998, 102, 205. ; Farrar, T. ; J. Chem. Phys. 1997, 107, 499. Stringfellow, T. ; Farrar, T. C. Spectrochim. Acta 1997, 53, 2425. ; Farrar, T. ; J. Phys. Chem. 1997, 101, 8861. Raynes, W. ; Buckingham, A. ; Bernstein, H. J. J. Chem.

Steiner, E. Chem. Phys. Lett. 1996, 251, 132. 79. Raynes, W. ; Panteli, N. Mol. Phys. 1983, 48, 439. 80. Jameson, C. ; Osten, H. J. J. Chem. Phys. 1984, 81, 4300. 81. Hindermann, D. ; Cornwell, C. D. J. Chem. Phys. 1968, 48, 4148. 82. Jameson, C. ; Jameson, A. ; Burrell, P. M. J. Chem. Phys. 1980, 73, 6013. 83. Chesnut, D. ; Foley, C. K. J. Chem. Phys. 1986, 85, 2814. 84. Osten, H. ; Jameson, C. J. J. Chem. Phys. 1985, 82, 4595. 85. Jameson, C. J. In Nuclear Magnetic Resonance; Webb, G. ; Specialist Periodical Reports; The Royal Society of Chemistry: Cambridge, UK, 1989, Vol.

For example, we show in Figure 7A the C "magic-angle" sample spinning (MAS) N M R spectrum of a selectively C methyl-labeled tripeptide, alanyl-[ C]alanyl-alanine hemi-hydrate (35), whose structure is known (36) and was confirmed in this laboratory on the sample used for N M R spectroscopy. By recording spectra at several spinning speeds, it is possible to recover the principal elements of the methyl C shielding tensor (37). 2 ppm. 99 are obtained. This is a particularly interesting result since at first sight it appears to suggest that the methyl group might be rigid.

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