Molecular geometry of a pyran–dioxane–cyclohexane tricycle with linear cis–trans‐fusion of ringsantibioticsFirst page of articledoi:10.1107/S0108270193011485E. CunyF. W. LichtenthalerH. J. LindnerJohn Wiley & Sons, Ltd.Acta Crystallographica Section C...
The molecular geometry of some strained five- and six-membered ringsThe atomic coordinates for ideal cyclohexane and cyclohexanone rings are calculated and are compared with those found from the X-ray crystal structure analysis of 2,6-dibromo-3,3,5,5-tetramethylcyclohexanone and 2-bromo-3,3,5,...
Welcome to the Non-Covalent Molecular Interaction Rule Database. Molecules are recorded in their internal coordinate system and quantum mechanically optimized with mp2/aug-cc-pvdz geometry with manual community edits as needed on visual inspection. Monomers and Dimers for NCIs can be formed readily ...
select article The choice of the inversion coordinate and the geometry of formaldehyde in the A1 A2 excited electronic state Research articleAbstract only The choice of the inversion coordinate and the geometry of formaldehyde in the A1 A2 excited electronic state M. Krȩglewski Pages 105-108 ...
Toolboxes of MOFs structural design for fluorinated gases separation are provided. Abstract Fluorinated gases (F-gases) play a vital role in the chemical industry and in the fields of air conditioning, refrigeration, health care, and organic synthesis. However, the direct emission of waste gases ...
b, Populations of the electronic states as a function of time, where Sn ≥ 2 shows the cumulative population of the excited states other than S1. These plots also show the fraction of molecules with NBD-like geometry (defined as rCC > 2.0 Å). c, Simulated TRPES data, ...
The two contributing states should be modelled with the exact same geometry but with varying electron distributions. ‘Linearly’ conjugated structures were obtained from a potential energy surface search (and hence not solely linearly conjugated, but allowed quinoid character in the optimization), ...
The copper atom is five-co-ordinate and has a square-based pyramidal geometry comprising equatorially located pmdien (mean Cu–N 2.052 Å), and fluoride [Cu–F 1.888(1) Å] and axially located water [Cu–O 2.211(1) Å]. 展开 ...
X-ray crystallography elucidated the packing of C2 in the triclinic P-1 space group and the exhibition of pseudo octahedral geometry around the antimony cation. The complexes (20 mg/ml) showed the largest inhibition zones in Staphylococcus aureus (34 mm for C1 and 36 mm for C2) and ...
The existence of such a pyro entity and the choice between a linear or a bent geometry can be deduced from the study of both IR and Raman spectra, especially from the identification of the XOX bridge stretching vibrations. In the peculiar case of a Si2O7 group, we have shown the existen...