A theoretical investigation of hydrogen bonding effects on oxygen and hydrogen chemical shielding tensors of aspirin

2011 ◽  
Vol 22 (6) ◽  
pp. 1195-1203 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Vahideh Alizadeh
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Investigation ◽  
Chemical Shielding ◽  
Shielding Tensors

An Experimental and Theoretical Investigation of the Chemical Shielding Tensors of13Cαof Alanine, Valine, and Leucine Residues in Solid Peptides and in Proteins in Solution

2001 ◽  
Vol 123 (42) ◽  
pp. 10362-10369 ◽  
Author(s):  
Robert H. Havlin ◽  
David D. Laws ◽  
Hans-Marcus L. Bitter ◽  
Lori K. Sanders ◽  
Haihong Sun ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Chemical Shielding ◽  
Shielding Tensors

The C–H···O Hydrogen Bonding Effects on the 17O Electric Field Gradient and Chemical Shielding Tensors in Crystalline 1-Methyluracil: A DFT Study

2006 ◽  
Vol 61 (7-8) ◽  
pp. 383-388 ◽  
Author(s):  
Tayyebeh Partovi ◽  
Mahmoud Mirzaei ◽  
Nasser L. Hadipour
Keyword(s):  
Hydrogen Bonding ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Density Functional ◽  
Geometry Optimization ◽  
Neutron Diffraction Study ◽  
Functional Study ◽  
Chemical Shielding ◽  
Shielding Tensors

A density functional study was carried out to investigate the C-H···O hydrogen bonding effects on the 17O electric field gradient and chemical shielding tensors in crystalline 1-methyluracil. Since the structural coordinates were obtained from a neutron diffraction study, no geometry optimization was needed in performing the calculations. It is demonstrated that C-H···O hydrogen bonding has different influences on O2 and O4 EFG and CS tensors. In the tetramer model of 1-methyluracil, which is much closer to the real crystalline phase, the influence of C-H···O on the O4 EFG and CS tensors is significant, whereas this influence is negligible for O2.

Exchange Coupling of Transition-Metal Ions through Hydrogen Bonding:  A Theoretical Investigation

2002 ◽  
Vol 124 (18) ◽  
pp. 5197-5205 ◽  
Author(s):  
Cédric Desplanches ◽  
Eliseo Ruiz ◽  
Antonio Rodríguez-Fortea ◽  
Santiago Alvarez
Keyword(s):  
Hydrogen Bonding ◽  
Transition Metal ◽  
Metal Ions ◽  
Theoretical Investigation ◽  
Exchange Coupling ◽  
Transition Metal Ions
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