Modeling NMR Chemical Shifts: Gaining Insights into Structure and Environment Book

	Preface
1	Recent Advances in Nuclear Magnetic Shielding Theory and Computational Methods	1
2	Modeling NMR Chemical Shifts in Polymers and Amorphous Matter	24
3	NMR and Quantum Chemistry of Proteins and Model Systems	40
4	NMR in Catalysis: Theoretical and Experimental Approaches	63
5	Effects of a Static Electric Field on Molecular Magnetic Properties Employing the CTOCD Method: Shielding Polarizabilities of CO, H[subscript 2]O, and CH[subscript 4] Compounds	79
6	Extremely Fast Calculation of [superscript 13]C Chemical Shift Tensors Using the Bond Polarization Theory	93
7	Covering the Entire Periodic Table: Relativistic Density Functional Calculations of NMR Chemical Shifts in Diamagnetic Actinide Compounds	101
8	The Effect of Electron Correlation on the [superscript 19]F Chemical Shifts in Fluorobenzenes	115
9	[superscript 17]O NMR Chemical Shifts in Peptides	126
10	A Conformational Study of the L-Alanine Residue in Polypeptides by Ab Initio [superscript 13]C NMR Shielding Calculation	138
11	[superscript 13]C Chemical Shift - Conformation Relationship in the Chromophores of Rhodopsin and Bacteriorhodopsin	148
12	Modeling of the [superscript 15]N and [superscript 13]C Chemical Shifts Tensors in Purine	162
13	Effects of Hydrogen Bonding on [superscript 1]H Chemical Shifts	177
14	An Empirical Analysis of Proton Chemical Shifts in Nucleic Acids	194
15	A New Proton NMR Shielding Model for Alkenes	207
16	The NMR Chemical Shift: Local Geometry Effects	220
17	Correlations between Transition-Metal NMR Chemical Shifts and Reactivities	240
18	Calculated Chemical Shielding Tensors as an Aid to Elucidating the Method of Attachment of Alkoxysilanes to Magnesium Chloride	251
19	Aluminum Magnetic Shielding Tensors and Electric Field Gradients for Aluminum(I) Hydride, Aluminum(I) Isocyanide, and the Aluminum(I) Halides: Ab Initio Calculations	259
20	Modeling [superscript 17]O NMR Tensors - efg and Chemical Shifts - in Oxides and Polyoxometallates	277
21	Local and Long-Range Effects on NMR Shieldings in Main-Group Metal Oxides and Nitrides	304
22	Ab Initio Calculations of [superscript 31]P NMR Chemical Shielding Anisotropy Tensors in Phosphates: The Effect of Geometry on Shielding	320
23	Application of Nuclear Shielding Surfaces to the Fundamental Understanding of Adsorption and Diffusion in Microporous Solids	335
	Author Index	350
	Subject Index	351