Search results for "Deuterium NMR"

X-ray structures of five variably tert-butoxycarbonyl-substituted adenines and their liquid and solid state NMR investigations

2009

Abstract Adenine reacts selectively with di- tert -butyldicarbonate in THF in the presence of NaOH to give N 9-monoBoc-adenine 1 . The molecular structure and crystal packing of this and four other variably substituted Boc-derivatives of adenine were determined in solid state by means of X-ray diffraction and CP/MAS NMR experiments and characterized in liquid state by 1 H, 13 C, and 15 N NMR spectroscopy as well. Additionally, crystal structure of inclusion compound between N 6 -monoBoc-adenine 5 and CHCl 3 is reported. Tautomeric equilibria of mono- and disubstituted derivatives 4 and 5 in liquid state were studied by VT NMR experiments.

1H,13C and19F NMR spectroscopy of polyfluorinated ureas. Correlations involving NMR chemical shifts and electronic substituent effects

2005

Seventeen N-(mono-, di-, tri-, tetra- and penta-fluorophenyl)-N′-(3-nitrophenyl)ureas were prepared and characterized. Complete assignment of their 1H, 13C and 19F NMR data was undertaken and the correlation of the chemical shifts of the ureido protons with field-inductive and mesomeric electronic substituent parameters was studied using the Swain–Lupton model. The best correlations were obtained when the study was limited to certain substitution patterns, e.g. non-ortho, mono-ortho- and di-ortho-fluorinated ureas, which reveal probable changes in conformations caused by the degree of ortho fluorination at the phenyl ring. Additionally, there is an excellent linear cross-correlation between…

1H, 13C and 17O NMR spectral study of chlorinated 3,4-dihydroxybenzaldehydes (protocatechualdehydes)

1995

Abstract Chlorinated 3,4-dihydroxybenzaldehydes have been studied by means of 1 H, 13 C and 17 O NMR spectroscopy. The 1 H and 13 C NMR spectral assignments are based on 2-dimensional 13 C- 1 H chemical shift correlation spectroscopy (COSY). The 17 O NMR measurements at natural isotope content in organic solvents are problematic owing to the poor solubility of the compounds and/or broadness of the resonance lines. In aqueous alkaline solutions, however, all protocatechualdehydes exhibit “easy-to-detect” 17 O NMR spectral characteristics. The 17 O NMR chemical shifts in the range of 140–480 p.p.m. are interpreted as arising from the different canonical structures of formyl substituted phenol…

13C and15N NMR study of substituted 1,2,4-triazines

1995

13C and 15N NMR spectra of eight substituted 1,2,4-triazines were measured and assigned. The assignments of the 13C NMR spectra were based on the substituent chemical shifts and nJ(C,H) coupling constants. 15N NMR chemical shifts generally showing well separated ranges were assigned by the proton coupled 15N NMR spectra. 15N NMR chemical shifts of N-4 in 3- and 5-methoxy or -thiomethyl-substituted 1,2,4-triazines were found to be related significantly (confidence level >99%) with the π-charge at N-4 calculated by a semi-empirical molecular orbital (AM1) procedure. For the 15N NMR chemical shifts of N-1 and N-2, no reliable correlations with the molecular electronic properties such as AM1 π-…

?-Phenylsulfonyl-N-arylacetamides (?-phenylsulfonylacetanilides):1H,13C and15N NMR spectral characterization

2000

3-Diazopyrroles—IV. Structure determination using 13C NMR spectroscopy

1990

Abstract On the basis of the 13 C NMR chemical shifts, it is proposed that, although b is the major canonical structure, structure c , in which a negative charge resides at C-3, provides an important contribution to the resonance stabilization of the 3-diazopyrroles, 1–4 .

Nuclear Magnetic Resonance and Electron Spin Resonance Spectroscopy

2001

The article contains sections titled: 1. Introduction 2. Principles of Magnetic Resonance 2.1. Nuclear and Electronic Properties 2.2. Nuclei and Electrons in a Stationary Magnetic Field 2.3. Basic Principles of the NMR and ESR Experiments 2.4. Relaxation 3. High-Resolution Solution NMR Spectroscopy 3.1. The NMR Experiment 3.1.1. Continuous Wave Methodology 3.1.2. Fourier Transform Methodology 3.2. Spectral Parameters 3.2.1. Chemical Shift 3.2.2. Spin - Spin Coupling 3.2.3. Signal Intensity 3.2.4. Relaxation Times 3.3. NMR and Structure 3.3.1. Hydrogen (1H and 2H) 3.3.2. Carbon (13C) 3.3.3. Fluorine (19F) 3.3.4. Phosphorus (31P) 3.3.5. Nitrogen (14N and 15N) 3.3.6. Oxygen (17O) 3.3.7. Silico…