scholarly journals Structural Determination of Antioxidant and Anticancer Flavonoid Rutin in Solution through DFT Calculations of 1 H NMR Chemical Shifts

ChemistryOpen ◽  
2018 ◽  
Vol 7 (11) ◽  
pp. 902-913 ◽  
Author(s):  
Leonardo A. De Souza ◽  
Haroldo C. Da Silva ◽  
Wagner B. De Almeida
Keyword(s):  
Dft Calculations ◽  
Chemical Shifts ◽  
Structural Determination ◽  
Nmr Chemical Shifts ◽  
H Nmr

Refinement of labile hydrogen positions based on DFT calculations of 1H NMR chemical shifts: comparison with X-ray and neutron diffraction methods

2017 ◽  
Vol 15 (21) ◽  
pp. 4655-4666 ◽  
Author(s):  
Michael G. Siskos ◽  
M. Iqbal Choudhary ◽  
Ioannis P. Gerothanassis
Keyword(s):  
High Resolution ◽  
Hydrogen Bonds ◽  
Neutron Diffraction ◽  
Dft Calculations ◽  
Energy Minimization ◽  
Chemical Shifts ◽  
Labile Hydrogen ◽  
X Ray ◽  
Nmr Chemical Shifts ◽  
H Nmr

High resolution structures of hydrogen bonds: experimental (δexp) and GIAO calculated 1H NMR chemical shifts, δcalc, in combination with DFT energy minimization, are an excellent means for obtaining high resolution structures of labile protons.

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

scholarly journals Determination of the Structures of Symmetric Protein Oligomers from NMR Chemical Shifts and Residual Dipolar Couplings

2011 ◽  
Vol 133 (16) ◽  
pp. 6288-6298 ◽  
Author(s):  
Nikolaos G. Sgourakis ◽  
Oliver F. Lange ◽  
Frank DiMaio ◽  
Ingemar André ◽  
Nicholas C. Fitzkee ◽  
...  
Keyword(s):  
Residual Dipolar Couplings ◽  
Chemical Shifts ◽  
Dipolar Couplings ◽  
Nmr Chemical Shifts

THE RELATION OF 15N NMR, 1H NMR CHEMICAL SHIFTS WITH THE ATOMIC NET CHARGE AND MOLECULAR STRUCTURES

1987 ◽  
Vol 3 (06) ◽  
pp. 632-637
Author(s):  
Chen Yuehua ◽  
◽  
Guo Guolin ◽  
Shen Qifeng ◽  
Zhao Yufen ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Molecular Structures ◽  
Net Charge ◽  
Nmr Chemical Shifts ◽  
H Nmr

Determination of second-order association constants by global analysis of 1H and 13C NMR chemical shifts.

Steroids ◽  
2003 ◽  
Vol 68 (1) ◽  
pp. 43-53 ◽  
Author(s):  
Wajih Al-Soufi ◽  
Pedro Ramos Cabrer ◽  
Aida Jover ◽  
Rosane M. Budal ◽  
José Vázquez Tato
Keyword(s):  
13C Nmr ◽  
Chemical Shifts ◽  
Global Analysis ◽  
Association Constants ◽  
Second Order ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts
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