Nuclear magnetic resonance calculation

Banwell C N and Primas H 1963 On the analysis of high-resolution nuclear magnetic resonance spectra. I. Methods of calculating NMR spectra Mol. Phys. 6 225-56... 

M Vasquez, ElA Scheraga. Calculation of protein conformation by the build-up procedure. Application to bovine pancreatic trypsin inhibitor using limited simulated nuclear magnetic resonance data. J Biomol Struct Dyn 5 705-755, 1988. 

R. Cheeseman, G. W. Trucks, T. A. Keith and M. J. Frisch, A Comparison of Models for Calculating Nuclear Magnetic Resonance Shielding Tensors, /. Chem. Phys., 104, 5497(1996). 

In the previous section was given the experimental demonstration of two sites. Here the steady state scheme and equations necessary to calculate the single channel currents are given. The elemental rate constants are thereby defined and related to experimentally determinable rate constants. Eyring rate theory is then used to introduce the voltage dependence to these rate constants. Having identified the experimentally required quantities, these are then derived from nuclear magnetic resonance and dielectric relaxation studies on channel incorporated into lipid bilayers. 

As with graphite oxide, there are currently two views as to the structure of carbon monofluoride. Although detailed X-ray diffraction work suggested a chair arrangement of the sp -hybridized, carbon sheets (Ml), second-moment calculations of the adsorption mode of the fluorine nuclear magnetic resonance suggested that a boat arrangement is more plausible iE2). The structures are illustrated in Fig. 3. 

Molecular orbital calculations" and nuclear magnetic resonance studies " revealed that C-2 in indole and related compounds," the phenyl... 

Helgaker, T., Watson, M., Handy, N. C., 2000, Analytical Calculation of Nuclear Magnetic Resonance Indirect Spin-Spin Coupling Constants at the Generalized Gradient Aproximation and Hybrid Levels of Density Functional Theory , J. Chem. Phys., 113, 9402. 

Malkin, V. G., Malkina, 0. L., Casida, M. E., Salahub, D. R., 1994, Nuclear Magnetic Resonance Shielding Tensors Calculated With a Sum-Over-States Density Functional Perturbation Theory , J. Am. Chem. Soc., 116, 5898. 

Wolff, S. K., Ziegler, T., van Lenthe, E., Baerends, E. J., 1999, Density Functional Calculations of Nuclear Magnetic Shieldings Using the Zeroth-Order Regular Approximation (ZORA) for Relativistic Effects ZORA Nuclear Magnetic Resonance , J. Chem. Phys., 110, 7689. 

Ab initio calculations using the CHF-GIAO approach on the optimized geometrical configurations of the compounds have also allowed to predict the 111, 13C, and 1SN nuclear magnetic resonance (NMR) spectra of the quinolizidine series. The calculated spectra fit fairly well the experimental data, with the exception of some signals... 

AMI semi-empirical calculations of structures 23-25 have been carried out to provide a rationale for the obtained nuclear magnetic resonance (NMR) results (Section 12.10.3.3.1). According to the calculations, compound 25 is planar with E conformation having the =C(CN)2 group directed toward the H-2 <1997MI113>. 

Various theoretical methods (self-consistent field molecular orbital (SCF-MO) modified neglect of diatomic overlap (MNDO), complete neglect of differential overlap (CNDO/2), intermediate neglect of differential overlap/screened approximation (INDO/S), and STO-3G ab initio) have been used to calculate the electron distribution, structural parameters, dipole moments, ionization potentials, and data relating to ultraviolet (UV), nuclear magnetic resonance (NMR), nuclear quadrupole resonance (NQR), photoelectron (PE), and microwave spectra of 1,3,4-oxadiazole and its derivatives <1984CHEC(6)427, 1996CHEC-II(4)268>. 

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