CH···N and CH···O intramolecular hydrogen bonding effects in the1H,13C and15N NMR spectra of the configurational isomers of 1-vinylpyrrole-2-carbaldehyde oxime substantiated by DFT calculations

2009 ◽  
Vol 47 (2) ◽  
pp. 105-112 ◽  
Author(s):  
Andrei V. Afonin ◽  
Igor A. Ushakov ◽  
Alexander V. Vashchenko ◽  
Dmitry E. Simonenko ◽  
Andrei V. Ivanov ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Nmr Spectra ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen

13C CP/MAS NMR spectra of poly-β-D(1 → 4) mannose: mannan

1990 ◽  
Vol 68 (7) ◽  
pp. 1192-1195 ◽  
Author(s):  
R. H. Marchessault ◽  
M. G. Taylor ◽  
W. T. Winter
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Repeat Unit ◽  
Intramolecular Hydrogen Bonding ◽  
Lower Mobility ◽  
Intramolecular Hydrogen ◽  
Cp Mas Nmr ◽  
13C Cp Mas Nmr

13C solid-state NMR spectra (CP/MAS) were recorded for mannan polymorphs: mannan I ("ivory nut") and mannan II (Codiumfragile). These pure mannans, poly-β-(1 → 4) mannopyranose, show a single resonance for each carbon of the chemical repeat unit. This is the expected result based on the crystalline P212121 and 1222 symmetries. The T1 values were also recorded and the results are compared to those for cellulose obtained from the literature. The much lower mobility of C-6, even in noncrystalline mannan, compared to native cellulose is attributed to the epimeric difference at C-2 between cellulose and mannan allowing intramolecular hydrogen bonding in the former but not the latter. Keywords: mannan, solid state NMR, T1 relaxation, polysaccharide, ivory nut.

IR and NMR spectra, intramolecular hydrogen bonding and conformations of mercaptothiacalix[4]arene molecules and their para-tert-butyl-derivative

2007 ◽  
Vol 60 (3-4) ◽  
pp. 281-291 ◽  
Author(s):  
Sergey A. Katsyuba ◽  
Elena E. Zvereva ◽  
Alla V. Chernova ◽  
Artur R. Shagidullin ◽  
Svetlana E. Solovieva ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Nmr Spectra ◽  
Intramolecular Hydrogen Bonding ◽  
Ir And Nmr Spectra ◽  
Tert Butyl ◽  
Intramolecular Hydrogen

scholarly journals A Family of Ethyl N-Salicylideneglycinate Dyes Stabilized by Intramolecular Hydrogen Bonding: Photophysical Properties and Computational Study

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3112
Author(s):  
Larisa E. Alkhimova ◽  
Maria G. Babashkina ◽  
Damir A. Safin
Keyword(s):  
Optical Properties ◽  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Computational Study ◽  
Photophysical Properties ◽  
Luminescent Properties ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Proton Transfer ◽  
Polar Solvents ◽  
Intramolecular Hydrogen

In this work we report solvatochromic and luminescent properties of ethyl N-salicylideneglycinate (1), ethyl N-(5-methoxysalicylidene)glycinate (2), ethyl N-(5-bromosalicylidene)glycinate (3), and ethyl N-(5-nitrosalicylidene)glycinate (4) dyes. 1–4 correspond to a class of N-salicylidene aniline derivatives, whose photophysical properties are dictated by the intramolecular proton transfer between the OH-function and the imine N-atom, affording tautomerization between the enol-imine and keto-enamine forms. Photophysical properties of 1–4 were studied in different pure non-polar and (a)protic polar solvents as well as upon gradual addition of NEt3, NaOH, and CH3SO3H. The DFT calculations were performed to verify the structures of 1–4 as well as their electronic and optical properties.

Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol

10.1002/jcc.2 ◽  
1996 ◽  
Vol 17 (16) ◽  
pp. 1804-1819 ◽  
Author(s):  
Attila Kov�cs ◽  
Istv�n Kolossv�ry ◽  
G�bor I. Csonka ◽  
Istv�n Hargittai
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Molecular Geometry ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen
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