The adsorption energy was found to be 1.40 eV (1.37 eV for the 72 atom slab). This is similar to the 1.2 eV [60] and 1.78 eV [61] found in finite cluster LDA studies, but smaller, even when comparing with the singlet reference adsorption energy of 2.66 eV, than the 3.30 eV found...
While halogenation of organic compounds using synthetic chemistry is well-established, these procedures are often characterized by highly toxic chemicals and poor atom economy [28]. Additionally, these processes typically suffer from low yields due to difficulty of separation and purification of ...
free of halogen atom such as chlorine and having an excellent adhesion and paintability with respect to a propylene-based polymer base materialdoi:US20040162403 A1(3) Regio irregular units based on 2,1-inserted propylene monomer and/or 1,3-inserted propylene monomer are present in its main ...
A new kind of cationic superatom compounds (M-F)(+) (M = OLi4, NLi5, CLi6, BLi7, and Al14) with low vertical electron affinities (VEA) has been designed based on the distinctive electronic structure of superalkaline-earth atom. The stability of the studied superatom architectures is ...
Metal-catalyzed nitrogen-atom transfer methods for the oxidation of aliphatic C–H bonds. Acc. Chem. Res. 45, 911–922 (2012). CAS PubMed PubMed Central Google Scholar Paradine, S. M. & White, M. C. Iron-catalyzed intramolecular allylic C–H amination. J. Am. Chem. Soc. 134, ...
X represents a hydrogen atom, a halogen atom, a hydrocarbon group having 1 to 20 carbon atoms, an alkoxy group, an aryloxy group or an amido group; L represents a Lewis basic compound; n, m, and p each represent an integer selected to make a combination of (n=1, m=1, p=2), (...
The structures of all amino acids (except glycine) are asymmetrically arranged around the α-carbon atom, with their D- and L-isomers being mirror images of each other. Emil Fischer arbitrarily assigned the carboxy group on top, the R group on bottom, and the amine group on the left for ...
The crystal and molecular structure of the title compound has been determined from diffractometer data by the heavy-atom method. The crystals are triclinic, space group P 3.0]. The PhTeCl3I– anion is a square-based pyramid with a lone pair in the sixth position of an octahedron: Te–C 2...
Bromine atom refers to the elemental form of bromine, denoted as Br, which is a halogen element with high reactivity. It exists as a dense red-brown liquid at room temperature and is commonly found in organic and dissolved bromide forms in nature. ...
2d). In this case, the core structure contains a Br atom, so we are unable to optimise with the ANI-2x potential (the workflow defaults to the Parsley force field for the ligand). Interestingly, if we remove the Br atom, and re-run the workflow using hybrid ML/MM optimisation, we ...