Toward Reproducing Sequence Trends in Phosphorus Chemical Shifts for Nucleic Acids by MD/DFT Calculations

2013 ◽  
Vol 9 (3) ◽  
pp. 1641-1656 ◽  
Author(s):  
Jana Přecechtělová ◽  
Markéta L. Munzarová ◽  
Juha Vaara ◽  
Jan Novotný ◽  
Martin Dračínský ◽  
...  
Keyword(s):  
Nucleic Acids ◽  
Dft Calculations ◽  
Chemical Shifts

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.

Temperature dependence of the phosphorus-31 chemical shifts of nucleic acids. A probe of phosphate ester torsional conformations

Biochemistry ◽  
1976 ◽  
Vol 15 (17) ◽  
pp. 3796-3803 ◽  
Author(s):  
David G. Gorenstein ◽  
John B. Findlay ◽  
Robert K. Momii ◽  
Bruce A. Luxon ◽  
Debojyoti Kar
Keyword(s):  
Nucleic Acids ◽  
Temperature Dependence ◽  
Chemical Shifts ◽  
Phosphate Ester

scholarly journals Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H]0/+ species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H−, F− and Cl−) and their [Ru(R2PCH2CH2PR2)2(L)H]+ congeners

2017 ◽  
Vol 46 (9) ◽  
pp. 2861-2873 ◽  
Author(s):  
L. Jonas L. Häller ◽  
Elena Mas-Marzá ◽  
Mateusz K. Cybulski ◽  
Rajashekharayya A. Sanguramath ◽  
Stuart A. Macgregor ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Ru Complexes ◽  
Insight Into

Relativistic DFT calculations rationalise hydride NMR chemical shifts in a range of Ru complexes.

DFT Calculations of119Sn Chemical Shifts Using Gauge-Including Atomic Orbitals and Their Interpretation via Group Properties

2002 ◽  
Vol 106 (11) ◽  
pp. 2753-2759 ◽  
Author(s):  
Ricardo Vivas-Reyes ◽  
Frank De Proft ◽  
Monique Biesemans ◽  
Rudolph Willem ◽  
Paul Geerlings
Keyword(s):  
Dft Calculations ◽  
Chemical Shifts ◽  
Atomic Orbitals
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