## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor
Molecular structure and the indirect spin–spin coupling constants in azulene—a proton NMR study in the nematic phase
✍ Scribed by S. Arumugam; A. C. Kunwar; C. L. Khetrapal
- Publisher
- John Wiley and Sons
- Year
- 1981
- Tongue
- English
- Weight
- 216 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0749-1581
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
The proton NMR spectrum of azulene has been investigated in the nematic phase of a liquid crystal. Spectral analysis provided the direct dipole‐dipole coupling constants which were used to derive the structural information. It was found that the relative proton‐proton distances in the 7‐ and 5‐membered rings deviate significantly from those for regular heptagons and pentagons. Indirect spin‐spin couplings were also obtained. Many of the inter‐ring and long‐range couplings have magnitudes between 0.2–0.8 Hz.
📜 SIMILAR VOLUMES
## Abstract Several theoretical methods have been used to compute ^2^__J__~HH~ in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to Cl (28 molecules). Since the calculations also provide ^1^__J__~XH~ spin–spin coupling constants (SSCC), these have also been analyzed. The
## Abstract The NMR spectrum of pyrimidine has been studied in the nematic phase of 4‐methoxy benzylidene‐4‐amino‐α‐methyl cinnamic acid‐__n__‐propyl ester at room temperature. The ratios of all the interproton distances are determined and found to differ significantly from those obtained from micr
Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the
Four-bond protoeproton spin coupling constants were measured between the azomethine proton and the glycine CH protons of some coordinated glycine Schiff bases where the parent aldehyde is aromatic. Such systems are models for vitamin B, enzyme substrate complexes. It is demonstrated that the couplin
## Abstract A combined theoretical and experimental study on the stereochemical behavior of ^77^Se‐^1^H spin‐spin coupling constants has been performed at the second‐order polarization propagator approach level together with heteronuclear multiple‐bond correlation technique in the series of seleniu