[3] Two-dimensional exchange spectroscopy of proteins

1994 ◽  
pp. 106-144 ◽  
Author(s):  
Slobodan Macura ◽  
William M Westler ◽  
John L Markley
Keyword(s):  
Two Dimensional ◽  
Exchange Spectroscopy

Correlation between bowl-inversion energy and bowl depth in substituted sumanenes

2014 ◽  
Vol 86 (5) ◽  
pp. 747-753 ◽  
Author(s):  
Binod Babu Shrestha ◽  
Sangita Karanjit ◽  
Shuhei Higashibayashi ◽  
Hidehiro Sakurai
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Energy Diagram ◽  
Exchange Spectroscopy ◽  
Potential Energy Diagram ◽  
Double Well Potential

AbstractThe correlation between the bowl-inversion energy and the bowl depth for sumanenes monosubstituted with an iodo, formyl, or nitro group was investigated experimentally and by theoretical calculations. The bowl-inversion energies of the substituted sumanenes were determined experimentally by two-dimensional NMR exchange spectroscopy measurements. Various density functional theory methods were examined for the calculation of the structure and the bowl-inversion energy of sumanene, and it was found that PBE0, ωB97XD, and M06-2X gave better fits of the experimental value than did B3LYP. The experimental value was well reproduced at these levels of theory. The bowl structures and bowl-inversion energies of monosubstituted sumanenes were therefore calculated at the ωB97XD/6-311+G(d,p) level of theory. In both the experiments and the calculations, the correlation followed the equation ΔE = acos4 θ, where a is a coefficient, ΔE is the bowl-inversion energy, and cos θ is the normalized bowl depth, indicating that the bowl inversion follows a double-well potential energy diagram.

Quantitative measurement using pure-phase two-dimensional exchange spectroscopy

1985 ◽  
Vol 64 (2) ◽  
pp. 199-206 ◽  
Author(s):  
Edward T Olejniczak ◽  
Jeffrey C Hoch ◽  
Christopher M Dobson ◽  
Flemming M Poulsen
Keyword(s):  
Quantitative Measurement ◽  
Two Dimensional ◽  
Exchange Spectroscopy ◽  
Pure Phase

129Xe NMR Two-Dimensional Exchange Spectroscopy of Diffusion and Transport in Coal†

1997 ◽  
Vol 11 (1) ◽  
pp. 245-246 ◽  
Author(s):  
Xu Zhu ◽  
Igor L. Moudrakovski ◽  
John A. Ripmeester
Keyword(s):  
Two Dimensional ◽  
129Xe Nmr ◽  
Exchange Spectroscopy
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