Accurate prediction of proton chemical shifts. II. Peptide analogues

2002 ◽  
Vol 23 (4) ◽  
pp. 492-497 ◽  
Author(s):  
Bing Wang ◽  
James F. Hinton ◽  
Peter Pulay
Keyword(s):  
Chemical Shifts ◽  
Accurate Prediction ◽  
Proton Chemical Shifts ◽  
Peptide Analogues

Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons

2001 ◽  
Vol 22 (16) ◽  
pp. 1887-1895 ◽  
Author(s):  
Bing Wang ◽  
Ulrich Fleischer ◽  
James F. Hinton ◽  
Peter Pulay
Keyword(s):  
Aromatic Hydrocarbons ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Proton Chemical Shifts

NMR-spektroskopische Untersuchungen über zwischenmolekulare Wechselwirkungen bei Benzolderivaten und Pyrrol / NMR-Spectroscopic Investigation of the Intermolecular Reactions of Benzene Derivatives and Pyrrole

1969 ◽  
Vol 24 (11) ◽  
pp. 1365-1370 ◽  
Author(s):  
H.-H. Perkampus ◽  
U. Krüger ◽  
W. Krüger
Keyword(s):  
Dipole Moment ◽  
Temperature Dependence ◽  
Aromatic Compounds ◽  
Spectroscopic Investigation ◽  
Chemical Shifts ◽  
Benzene Derivatives ◽  
Intermolecular Reactions ◽  
Proton Chemical Shifts

The proton chemical shifts of aromatic compounds are strongly concentration dependent. Moreever, for molecules with a dipole moment a temperature dependence of the proton chemical shifts is observed. For hemellitone, p-methylanisole, o-chlortoluene, p-chlortoluene, pyrrole and N-methyl-pyrrole the enthalpies of a dipole-dipole association between -0,7 and -1,8 Kcal could be estimated by NMR measurements combined with the temperature dependence in the whole range of the molefraction (0 → 1).

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 Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network

2021 ◽  
Author(s):  
Yanfei Guan ◽  
S. V. Shree Sowndarya ◽  
Liliana C. Gallegos ◽  
Peter C. St. John ◽  
Robert S. Paton
Keyword(s):  
Neural Network ◽  
Real Time ◽  
Quantum Chemical ◽  
Organic Molecules ◽  
Chemical Shifts ◽  
13C Chemical Shifts ◽  
Time Prediction ◽  
Nmr Data ◽  
Proton Chemical Shifts

From quantum chemical and experimental NMR data, a 3D graph neural network, CASCADE, has been developed to predict carbon and proton chemical shifts. Stereoisomers and conformers of organic molecules can be correctly distinguished.

Nuclear Magnetic Resonance Chemical Shifts of some Monosubstituted Isothiazoles

1975 ◽  
Vol 53 (4) ◽  
pp. 596-603 ◽  
Author(s):  
Roderick E. Wasylishen ◽  
Thomas R. Clem ◽  
Edwin D. Becker
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shifts ◽  
Substituent Effects ◽  
Charge Densities ◽  
Monosubstituted Benzenes ◽  
Proton Chemical Shifts ◽  
Nuclear Magnetic

Carbon-13 and proton chemical shifts have been measured for several monosubstituted isothiazoles. Substituent effects upon these chemical shifts are compared with those observed for monosubstituted benzenes, pyridines, and thiophenes. In general the observed substituent effects in the isothiazoles and thiophenes closely parallel one another. Correlations between the observed carbon-13 Chemical shifts and CNDO/2 calculated charge densities are examined.

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