In 2020.0 J CHEM THEORY COMPUT published article about ORIENTATION DEPENDENCE; MOLECULAR-INTERACTIONS; STRUCTURE PREDICTION; MP2 CALCULATIONS; ENERGIES; SULFUR; BASICITY; ACCEPTOR; MODEL; ATOMS in [Santos-Martins, Diogo; Forli, Stefano] Scripps Res Inst, Dept Integrat Struct & Computat Biol, La Jolla, CA 92037 USA in 2020.0, Cited 82.0. The Name is Diphenyl oxide. Through research, I have a further understanding and discovery of 101-84-8. Safety of Diphenyl oxide
A hydrogen bond (HB) is an essential interaction in countless phenomena, regulating the chemistry of life. HBs are characterized by two features, strength and directionality, with a high degree of heterogeneity across different chemical groups. These characteristics are dependent on the electronic configuration of the atoms involved in the interaction, which, in turn, is influenced strongly by the local molecular environment. Studies based on the analysis of HB in the solid phase, such as X-ray crystallography, suffer from significant biases due to packing forces. These will tend to better describe strong HBs at the expenses of weak ones, which will be either distorted or under-represented. Using quantum mechanics (QM), we calculated interaction energies for about a hundred acceptors and donors in a rigorously defined set of geometries. We performed 180,000 independent QM calculations, covering all relevant angular components, mapping strength and directionality in a context free from external biases, with both single-site and cooperative HBs. By quantifying directionality, we show that there is no correlation with strength; therefore, these two components need to be addressed separately. Results demonstrate that there are very strong HB acceptors (e.g., dimethyl sulfoxide) with nearly isotropic interactions and weak ones (e.g., thioacetone) with a sharp directional profile. Similarly, groups can have comparable directional propensity but be very distant in the strength spectrum (e.g., thioacetone and pyridine). Results provide a new perspective on the way HB directionality is described, with implications for biophysics and molecular recognition that ultimately can influence chemical biology, protein engineering, and drug design.
Safety of Diphenyl oxide. About Diphenyl oxide, If you have any questions, you can contact Santos-Martins, D; Forli, S or concate me.
Reference:
Ether – Wikipedia,
,Ether | (C2H5)2O – PubChem