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: fresh advances in nuclear magnetic protective thought 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 techniques / John B. Nicholas and James F. Haw --
results of a static electrical box on molecular magnetic houses utilising the CTOCD procedure : protective polarizabilities of CO, H₂O, and CH₄ compounds / M.B. Ferraro, M.C. Caputo, and C. Ridruejo --
tremendous quickly calculation of ¹³C chemical shift tensors utilizing the bond polarization conception / Ulrich Sternberg and Wolfram Priess --
protecting the complete periodic desk : relativistic density sensible calculations of NMR chemical shifts in diamagnetic actinide compounds / Georg Schreckenbach, Stephen okay. 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, ok. Yamauchi, Hiromichi Kurosu, S. Ando, Isao Ando, A. Shoji, and T. Ozaki --
A conformational research of the L-alanine residue in polypeptides through 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. 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 okay. 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 defensive tensors as an reduction to elucidating the tactic 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 protective anisotropy tensors in phosphates : the influence of geometry on defensive / Todd M. Alam --
program of nuclear protective surfaces to the elemental knowing 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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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.

1. The statistical weight factors are η , 1 and τ for trans(J\ positive gauche(G*) and negative gauche (G) conformations, respectively. The statistical weight factor for G G* is co(the pentane effectX19). The statistical weight matrices for the characterization of the array of chain conformations of vinyl polymers can be used. The purpose of calculating the probability that the pair of skeletal bonds within the k th dyad, the k th triad, and so on in a chain are in particular rotational states is that such statistical weights are used to construct statistical matrices U = U'U".

A , helical (φ = -60°, } ψ = -60°). Β, sheet (φ = -120°, ψ = 120°). 50 3 Ζ(φ,ψ) = θχρ- exp- Wi (^22 eXPt -^22 W, Cal ^¥) where Wj are search-width parameters, related to the standard deviations between theory and experiment (15). The method was found to work quite well for alanine peptides, with an rms error in (φ, ψ) from crystallographic values of -10° being found using just a single labeled site. Also of interest is the fact that once the orientation of the shielding tensor is known, then the solution "chemical shift anisotropy" can be determined.

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