The effect of molecular geometry on the electron‐impact‐induced fragmentation of 3,4‐diethylmuconatesThe isomeric 3,4-diethylmuconic acid dimethyl esters behave differently under electronimpact. Methanol elimination from the molecular ion is one of the most important processes in the trans, trans ...
which is useful for identification of the pharmacophore geometry, is calledreceptor mapping.[268]It too is founded on the premise that receptor topography is complementary to that of drugs, but in this case the structure of the lock is deduced from the shape of the keys that fit it. A vari...
Electron Domain Electron Domain Geometry and Molecular Geometry and Molecular GeometryGeometryRyann LillisRyann LillisLauren GroftLauren GroftEddie AugustEddie AugustDavid SayreDavid Sayre 收藏 分享 下载 举报 用客户端打开
Indeed, the emergent electron-based polarization properties can be realized by designing compounds whose electronic structure lies at the boundary of multiple states. A number of processes in dynamic molecular crystals, such as spin transition and intramolecular electron transfer, are accompanied by ...
30). To begin with, we conducted sampling of suitable geometric points surrounding each donor and systematically tested each acceptor on these sampled points to construct initial candidate donor–accpetor pair structures. We then employed the recently developed geometry, frequency, non-covalent, ...
8 Theoretical calculations of this type provide important information on the energetics of intramolecular interactions stabilizing metal–organic complexes on solid surfaces and they allow for determination of the optimal geometry of the resulting supramolecular connections. These optimal structures can be ...
The geometry of these interactions has been studied and the preferred geometries identified for a number of functional groups (Journal of Computer-Aided Molecular Design, 10 (1996) 607-622) based on data taken from CSD. Hydrogen-bonding properties have often been correlated with pKa data, and wi...
This valence electron distribution determines the electron domain geometry and molecular geometry at the central atom. The electron domain geometry determines the central atom orbital hybridization, while the molecular geometry determines the molecular polarit...
Using X-ray crystallography and, more recently, cryo-electron microscopy (cryo-EM), the structure of the ribosome was resolved at atomic resolution in many functional and conformational states. Molecular dynamics simulations have added information on dynamics and energetics to the available structural ...
The intensity of the scattered light depends on the intensity of the incident light, the scattering angle, the solution parameters and the light polarization. Figure 1(a) illustrates a form of the scattering geometry. A linearly polarized, monochromatic plane wave of wavelength λ is incident on ...