scholarly journals Theoretical Study of Proton Chemical Shifts Induced by the Paramagnetic Anisotropy of Cobaltic Ion

1975 ◽  
Vol 48 (3) ◽  
pp. 762-765 ◽  
Author(s):  
Yoshiaki Nakashima ◽  
Ushio Sakaguchi ◽  
Hayami Yoneda
Keyword(s):  
Theoretical Study ◽  
Chemical Shifts ◽  
Paramagnetic Anisotropy ◽  
Proton Chemical Shifts

scholarly journals Theoretical study on the proton chemical shifts of hydrogen bonded nucleic acid bases

1977 ◽  
Vol 4 (1) ◽  
pp. 99-116 ◽  
Author(s):  
Claude Giessner-Prettre ◽  
Bernard Pullman ◽  
Jacqueline Caillet
Keyword(s):  
Nucleic Acid ◽  
Theoretical Study ◽  
Chemical Shifts ◽  
Nucleic Acid Bases ◽  
Proton Chemical Shifts ◽  
Hydrogen Bonded

The alternation of bond lengths in large conjugated molecules. III. The cyclic polyenes C 18 H 18 , C 24 H 24 and C 30 H 30

1960 ◽  
Vol 257 (1291) ◽  
pp. 445-456 ◽  
Keyword(s):  
Theoretical Study ◽  
Chemical Shifts ◽  
Ultra Violet ◽  
Conjugated Molecules ◽  
Bond Lengths ◽  
Bond Alternation ◽  
Cyclic Polyenes ◽  
C 30 ◽  
Proton Chemical Shifts ◽  
H 30

A theoretical study of the observed visible and ultra-violet spectra of C 18 H 18 , C 24 H 24 and C 30 H 30 indicates strongly that in these molecules the C—C bonds alternate in length. It is shown, furthermore, that the diamagnetic anisotropies and proton chemical shifts should indicate very sensitively the extent of bond alternation; as yet no measurements on these properties are available.

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).

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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