Density functional study of 19F chemical shielding tensors: a systematic investigation with respect to basis sets and hybrid functionals

2001 ◽  
Vol 535 (1-3) ◽  
pp. 1-8 ◽  
Author(s):  
J.C.C Chan ◽  
H Eckert
Keyword(s):  
Density Functional ◽  
Systematic Investigation ◽  
Basis Sets ◽  
Functional Study ◽  
Chemical Shielding ◽  
Density Functional Study ◽  
Hybrid Functionals ◽  
Shielding Tensors

A density functional study of 15N chemical shielding tensors in quinolines

2009 ◽  
Vol 476 (4-6) ◽  
pp. 196-200 ◽  
Author(s):  
Hadi Behzadi ◽  
Mehdi D. Esrafili ◽  
Javad Beheshtian ◽  
Nasser L. Hadipour ◽  
David van der Spoel
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Chemical Shielding ◽  
Density Functional Study ◽  
Shielding Tensors

NMR chemical shielding surface ofN-Acetyl-N?-Methylalaninamide: A density functional study

1997 ◽  
Vol 18 (1) ◽  
pp. 126-138 ◽  
Author(s):  
Horst M. Sulzbach ◽  
George Vacek ◽  
Peter R. Schreiner ◽  
John Morrison Galbraith ◽  
Paul von R. Schleyer ◽  
...  
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Chemical Shielding ◽  
Density Functional Study

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.

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