scholarly journals Proton NMR study of triantennary complex type N-linked glycan chains: assignment of proton chemical shifts of the β-Man residue in a basic unit of the triantennary glycan chain having a GlcNAcβ1→6Manα1→6Manβ→sequence

Glycobiology ◽  
1997 ◽  
Vol 7 (1) ◽  
pp. 31-36 ◽  
Author(s):  
Tomohiko Taguchi ◽  
Yutaka Muto ◽  
Ken Kitajima ◽  
Shigeyuki Yokoyama ◽  
Sadako Inoue ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Proton Nmr ◽  
Basic Unit ◽  
Complex Type ◽  
Nmr Study ◽  
Glycan Chain ◽  
Proton Chemical Shifts

Benzene confined in MCM-41 below its melting point : A proton NMR study

2000 ◽  
Vol 10 (PR7) ◽  
pp. Pr7-99-Pr7-102 ◽  
Author(s):  
G. Dosseh ◽  
D. Morineau ◽  
C. Alba-Simionesco
Keyword(s):  
Melting Point ◽  
Proton Nmr ◽  
Nmr Study ◽  
Mcm 41

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.

ChemInform Abstract: PROTON NMR STUDY OF THE STRUCTURE OF SUBSTITUTED 3H,6H-6-SILA-3-AZAACEANTHRYLENES

1983 ◽  
Vol 14 (11) ◽  
Author(s):  
A. A. FOMICHEV ◽  
V. A. SVOREN' ◽  
N. F. SEPETOV ◽  
A. V. VARLAMOV ◽  
N. S. PROSTAKOV
Keyword(s):  
Proton Nmr ◽  
Nmr Study

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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