Ab-inito Quantum Mechanical Calculations of NMR Chemical Shifts in Nucleic Acids Constituents II Conformational Dependence of thelH and13C Chemical Shifts in the Ribose

1985 ◽  
Vol 3 (1) ◽  
pp. 145-160 ◽  
Author(s):  
C. Giessner-Prettre
Keyword(s):  
Nucleic Acids ◽  
Chemical Shifts ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Nmr Chemical Shifts ◽  
Ab Inito

scholarly journals Stereochemistry of Complex Marine Natural Products by Quantum Mechanical Calculations of NMR Chemical Shifts: Solvent and Conformational Effects on Okadaic Acid

Marine Drugs ◽  
2014 ◽  
Vol 12 (1) ◽  
pp. 176-192 ◽  
Author(s):  
Humberto Domínguez ◽  
Guillermo Crespín ◽  
Adrián Santiago-Benítez ◽  
José Gavín ◽  
Manuel Norte ◽  
...  
Keyword(s):  
Natural Products ◽  
Okadaic Acid ◽  
Marine Natural Products ◽  
Chemical Shifts ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Nmr Chemical Shifts ◽  
Conformational Effects

Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT

2015 ◽  
Vol 1086 ◽  
pp. 43-48 ◽  
Author(s):  
Yuemin Liu ◽  
Thomas Junk ◽  
Yucheng Liu ◽  
Nianfeng Tzeng ◽  
Richard Perkins
Keyword(s):  
Chemical Shifts ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Nmr Chemical Shifts

Quantum mechanical calculations of NMR chemical shifts in nucleic acids

1987 ◽  
Vol 20 (3-4) ◽  
pp. 113-172 ◽  
Author(s):  
C. Giessner-Prettre ◽  
B. Pullman
Keyword(s):  
Nucleic Acids ◽  
Ring Current ◽  
Chemical Shifts ◽  
Close Relation ◽  
Quantum Mechanical ◽  
Experimental Measurements ◽  
Quantum Mechanical Calculations ◽  
Nucleic Acid Bases ◽  
Current Effect ◽  
Ring Current Effect

During the last twenty-five years the development of quantum mechanical calculations and experimental measurements of chemical shifts of the different type of nuclei present in nucleic acids have run parallel in close relation to each other. The first calculations dealt with intramolecular effects on base proton shifts (Veillard, 1962) but the real breakthrough of the theory occurred with the advent of computations of intermolecular shielding due to the ring current effect of the nucleic acid bases (Giessner-Prettre & Pullman, 1970).

Quantum Mechanical Calculations of Conformationally Relevant1H and13C NMR Chemical Shifts of Calixarene Systems

2005 ◽  
Vol 7 (26) ◽  
pp. 5757-5760 ◽  
Author(s):  
Giuseppe Bifulco ◽  
Luigi Gomez-Paloma ◽  
Raffaele Riccio ◽  
Carmine Gaeta ◽  
Francesco Troisi ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Nmr Chemical Shifts
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