ChemInform Abstract: CARBON-13 CHEMICAL SHIFTS IN SOME 1-SUBSTITUTED 5-IMINO-3-PHENYL-4-THIOXO-2-IMIDAZOLIDINONES AND RELATED COMPOUNDS

1983 ◽  
Vol 14 (19) ◽  
Author(s):  
W. M. LITCHMAN
Keyword(s):  
Chemical Shifts ◽  
Related Compounds

The High Resolution NMR Spectra of Pesticides. II. The DDT-Type Compounds

1969 ◽  
Vol 52 (5) ◽  
pp. 1074-1092 ◽  
Author(s):  
L H Keith ◽  
A L Alford ◽  
A W Garrison
Keyword(s):  
Nuclear Magnetic Resonance ◽  
High Resolution ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Aromatic Rings ◽  
Nuclear Magnetic Resonance Spectra ◽  
High Resolution Nmr ◽  
Related Compounds ◽  
Deshielding Effect

Abstract The high resolution nuclear magnetic resonance spectra of the DDT class of pesticides and related compounds are discussed, including a study of the resonances of the aromatic protons as they are affected by various substiluents. The CCl3 moiety on the α-carbon strongly deshields the ortho protons on the aromatic rings, and this deshielding effect is greatly enhanced by substitution of a chlorine ortho rather than para on the aromatic ring. These deshielding effects are explained by a consideration of the electronegativity of the substituents and the stereochemistry of the molecule. The chemical shifts and coupling constants are tabulated.

17O NMR spectra of the 1,6-anhydro-β-D-hexopyranoses and related-compounds. Determination of configurational effects on the chemical shifts

1992 ◽  
Vol 30 (4) ◽  
pp. 312-319 ◽  
Author(s):  
Jürgen Lauterwein ◽  
Jürgen Schulte ◽  
Martin Schumacher ◽  
Miloslav Černý
Keyword(s):  
Nmr Spectra ◽  
Chemical Shifts ◽  
17O Nmr ◽  
Related Compounds

NMR-spektroskopische Untersuchungen an 1,1-Thiophendioxid und verwandten Verbindungen / NMR Spectroscopical Investigations of Thiophene 1,1-Dioxide and Related Compounds

1984 ◽  
Vol 39 (7) ◽  
pp. 915-920 ◽  
Author(s):  
Herbert Meier ◽  
Thomas Molz ◽  
Heinz Kolshorn
Keyword(s):  
Computer Simulation ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Multiple Resonance ◽  
Nmr Data ◽  
Cyclic Diene ◽  
Related Compounds ◽  
C Nmr

The 1H and 13C NMR data of thiophene 1,1-dioxide (3) and related compounds, especially of the precursor 2 and the consecutive product 5 are evaluated by computer simulation and multiple resonance. Chemical shifts and coupling constants reveal that 3 has the character of a cyclic diene. Diatropic or paratropic effects can be excluded.

Revisions of Structural Assignments for l-Methyl-(3 and 5)-amino-4-nitropyrazoles and Related Compounds

1971 ◽  
Vol 49 (21) ◽  
pp. 3566-3569 ◽  
Author(s):  
Misbahul Ain Khan ◽  
Brian M. Lynch
Keyword(s):  
Chemical Shifts ◽  
Charge Densities ◽  
Related Compounds ◽  
Proton Chemical Shifts

Amino proton chemical shifts recorded for the compounds described as 5-amino-1-methyl-4-nitropyrazole and the 3-amino isomer (3) are inconsistent with charge densities calculated from simple H.m.o. treatments.Unequivocal synthesis of 5-amino-1-methyl-4-nitropyrazole from 5-amino-1-methylpyrazole proves that the assignments should be interchanged; the structures of compounds derived from these amino-nitropyrazoles are revised accordingly.

Proton Magnetic Resonance Spectra of Some Amphetamines and Related Compounds and Observations on Rotamer Populations

1971 ◽  
Vol 49 (19) ◽  
pp. 3143-3151 ◽  
Author(s):  
K. Bailey ◽  
A. W. By ◽  
K. C. Graham ◽  
D. Verner
Keyword(s):  
Hydrogen Bonding ◽  
Phenyl Ring ◽  
Proton Magnetic Resonance ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Side Chain ◽  
Amino Group ◽  
Ortho Position ◽  
Electronic Effects ◽  
Related Compounds

Data from the p.m.r. spectra of β-amino-, β-aminohydrochloride-, β-hydroxy-, and β-nitro-α-phenyl-propanes having methyl or methoxy substituants on the phenyl ring (37 compounds in all) are presented. The α and β protons of the side-chain give a pattern usually analyzable as ABX. The data are discussed in terms of correlations of coupling constants and chemical shifts with electronegativity of the substituent groups, steric and electronic effects, and apparent changes in rotamer populations. Hydrogen-bonding between the amino group of amphetamines and a methoxyl function at the ortho position in the phenyl ring is indicated for the salts but not the free bases.

Preparation, structure, and electrochemistry of porphyrinato titanium (IV) benzenedithiolates with a trithiole ring, a dithiin ring, and two 2-cyanoethylthio groups

2018 ◽  
Vol 22 (01n03) ◽  
pp. 157-164
Author(s):  
Takeshi Kimura ◽  
Yusuke Muraoka ◽  
Kaori Amano ◽  
Toshiyuki Fujio ◽  
Takao Nishikawa ◽  
...  
Keyword(s):  
Gold Electrode ◽  
Chemical Shifts ◽  
Energy Levels ◽  
Dft Method ◽  
Similar Reaction ◽  
X Ray Crystallography ◽  
Cesium Hydroxide ◽  
Homo And Lumo ◽  
Related Compounds ◽  
Homo And Lumo Energy

The reaction of tetra([Formula: see text]-tolyl)porphyrinato titanium (IV) oxide (2) with 4,7-diethyl-5,6-dimercaptobenzo[1,2,3] trithiole (3a) produced the corresponding titanium (IV) complex, tetra([Formula: see text]-tolyl)porphyrinato titanium (IV) trithiolobenzenedithiolate (4a), fused with a trithiole ring. Related compounds 4b and 4c were prepared by a similar reaction of 2 with 5,8-diethyl-6,7-dimercaptobenzo[1,4]dithiin (3b) and 3,6-diethyl-4,5-dimercapto-1,2-bis(2-cyanoethylthio)benzene (3c). The structure of 4b was determined by X-ray crystallography. Compound 4c was further treated with cesium hydroxide to produce the corresponding dithiolate anion 4c2S, which was deposited on the gold electrode. The electrochemical property of the gold electrode was determined by cyclic voltammetry. The structure of simplified model compound 4b[Formula: see text] was optimized using the DFT method with the Gaussian 09 program. The optimized structure was utilized to calculate the NMR chemical shifts, the HOMO and LUMO energy levels, and the electronic transition in the absorption spectrum.

Chemical shifts of N14 in the NMR spectra of ammonia and related compounds

1958 ◽  
Vol 2 (1-6) ◽  
pp. 539-550 ◽  
Author(s):  
Bernhard M Schmidt ◽  
L Carlton Brown ◽  
Dudley Williams
Keyword(s):  
Nmr Spectra ◽  
Chemical Shifts ◽  
Related Compounds
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