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Tetrahedral molecular geometry

About: Tetrahedral molecular geometry is a research topic. Over the lifetime, 1795 publications have been published within this topic receiving 30706 citations.


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Journal ArticleDOI
TL;DR: The discovery is reported that the natural product pleuromutilin can be used as a structurally complex starting material for the synthesis of a series of bridged cis,cis, cis,c is,c Is-[4.5.7.5]oxafenestranes through a carbocation rearrangement cascade.
Abstract: Fenestranes are an intriguing class of highly strained molecules possessing a quaternary carbon with bonds that deviate from the canonical tetrahedral geometry. Herein we report the discovery that the natural product pleuromutilin can be used as a structurally complex starting material for the synthesis of a series of bridged cis,cis,cis,cis-[4.5.5.5]- and cis,cis,cis,cis-[4.5.7.5]oxafenestranes through a carbocation rearrangement cascade. X-ray crystallographic analysis of several cis,cis,cis,cis-[4.5.5.5]oxafenestranes shows a significant planarization of the central tetracoordinate carbon atom and demonstrates the influence of bridgehead substituents and bridging rings on planarity.

30 citations

Journal ArticleDOI
TL;DR: A brief account of the synthesis, structural chemistry and the antibacterial, antifungal and cytotoxic effects of organotin complexes of 2-[(2,4-dichloroanilinocarbonyl)]benzoic acid is given in this paper.
Abstract: A brief account is given of the synthesis, structural chemistry and the antibacterial, antifungal and cytotoxic effects of organotin complexes of 2-[(2,4-dichloroanilinocarbonyl)]benzoic acid. The unimolar and bimolar substitution products have been characterized by elemental analysis and spectral studies, including IR, 1H NMR, 13C NMR, 119Sn NMR, and mass spectra. The data support the binding of the oxygen atom to the tin atom in [R2Sn(OOCR’)2] and [R3Sn(OOCR’)] (R = Me, Bu, and Ph, R’ = 2-[(2,4-dichloroanilinocarbonyl)]benzoic acid). Based on these studies, with a coordination number of four, a distorted tetrahedral geometry has been proposed for the resulting derivatives in solution. The free ligand (R’/COOH) and its respective tin complexes were tested in vitro against a number of microorganisms to assess their biocidal properties and to correlate them with the structures of the derivatives.

30 citations

Journal ArticleDOI
TL;DR: In this paper, a direct synthetic route, based on silver assisted metal exchange reaction, to cationic bis-ligand complexes of copper involving N-aryl-pyridine-2-aldimines (L, 1) has been studied.

30 citations

Journal ArticleDOI
TL;DR: The geometric metal site structure of plastocyanin from Anabaena variabilis was determined by including the paramagnetic relaxation enhancement of protons close to the copper site as restraints in a conventional NMR structure determination, together with the distribution of the unpaired electron onto the ligand atoms.
Abstract: The biological function of metalloproteins is closely tied to the geometric and electronic structures of the metal sites. Here, we show that the geometric structure of the metal site of a metalloprotein in solution can be determined from experimentally measured electron-nuclear spin–spin interactions obtained by NMR. Thus, the geometric metal site structure of plastocyanin from Anabaena variabilis was determined by including the paramagnetic relaxation enhancement of protons close to the copper site as restraints in a conventional NMR structure determination, together with the distribution of the unpaired electron onto the ligand atoms. Also, the interproton distances (nuclear Overhauser enhancements) and dihedral angles (scalar nuclear spin–spin couplings) normally used in NMR structure determinations were included as restraints. The structure calculations were carried out with the program x-plor and a module that takes into account the specific characteristics of the paramagnetic restraints. A well defined metal site structure was obtained with the structural characteristics of the blue copper site, including a distorted tetrahedral geometry, a short Cu–Cys Sγ bond, and a long Cu–Met Sδ bond. Overall, the agreement of the obtained metal site structure of Anabaena variabilis plastocyanin with those of other plastocyanins obtained by x-ray crystallography confirms the reliability of the approach.

30 citations

Journal ArticleDOI
TL;DR: In this paper, the structure factor of simple tetrahedral molecules X4 has been calculated as a function of ζ, where ζ is a ratio of the intermolecular atomic spacing L to the intramolecular atom spacing l, under constraints of a fixed preferred orientation between the nearest neighbors and a fixed packing fraction of uncorrelated molecules.
Abstract: Structure factor Sm(Q) of liquids of simple tetrahedral molecules X4 has been calculated as a function of ζ, where ζ is a ratio of the intermolecular atomic spacing L to the intramolecular atomic spacing l, i.e., ζ=L/l, under constraints of a fixed preferred orientation between the nearest neighbors and a fixed packing fraction of uncorrelated molecules. It turned out that the Sm(Q) depends strongly on the ratio ζ. An important feature of the calculated Sm(Q)’s is an appearance of a new peak at low Q region and its rapid growth with increasing ζ. The characteristic features of the experimental Sm(Q)’s of liquids P4 and VCl4 can be reasonably reproduced by the present simple calculation with ζ=1.64 for liquid P4 and 1.14 for liquid VCl4. These values of ζ are simply interpreted by the molecular size and intramolecular atomic spacing of each molecule.

30 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
202314
202240
202143
202039
201939
201847