Topic
Dihedral angle
About: Dihedral angle is a research topic. Over the lifetime, 15718 publications have been published within this topic receiving 174904 citations.
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TL;DR: The conformation of organic molecules may be determined by means of photoelectron (PE) spectroscopy if there are orbital interactions present which depend on a dihedral angle as mentioned in this paper.
Abstract: The conformation of organic molecules may be determined by means of photoelectron (PE) spectroscopy if there are orbital interactions present which depend on a dihedral angle. Straightforward application of the method requires that all ionization bands of interest can be assigned unambiguously and that inductive effects and secondary orbital interactions do not occur or can be accounted for appropriately. In many cases, this method complements conventional methods of conformational analysis. PE conformational analysis is particularly suited to compounds containing vicinal lone pairs of ..pi.. systems. 105 references, 10 figures, 2 tables.
43 citations
TL;DR: D density functional theory methods are used to generate a family of envelope conformers for methyl furanosides 1-8 that are consistent with the low-energy conformers identified from previous computational and X-ray crystallographic studies of 1 and 2.
Abstract: The solution conformation of a furanose ring can be assessed through PSEUROT analysis of three-bond 1H−1H coupling constants (3JHH) of the ring hydrogens. For each coupling constant, PSEUROT requires two parameters, A and B, which are used to translate the H−C−C−H dihedral angle predicted from the 3JHH into an endocyclic torsion angle from which the identity of the conformers can be determined. In this paper, we have used density functional theory methods to generate a family of envelope conformers for methyl furanosides 1−8. From these structures, A and B were calculated for each H−C−C−H fragment. In turn, the values of these parameters for the arabinofuranose ring were used in PSEUROT calculations to determine the conformers populated by monosaccharides 1 and 2 as well as the furanose rings in oligosaccharides 9−15. The results of these analyses are consistent with the low-energy conformers identified from previous computational and X-ray crystallographic studies of 1 and 2.
43 citations
TL;DR: In this article, two one-dimensional coordination polymeric chains were obtained by self assembly method from Zn(O2CCH3)2 and spacer ligands dpe and dpds in the ratio 7:1 and characterized by X-ray crystallography.
43 citations
TL;DR: The local order of amorphous and liquid Se1−xTex systems has been investigated by thermal neutron scattering in the concentration range up to x = 0.4.
43 citations
TL;DR: In this article, the crystal and molecular structure of the N-(4-chloro)benzoyl-N′-(4tolyl)thiourea (C15H13N2OSCl, Mr=304.79) is determined by X-ray diffraction.
43 citations