Qingzhong LiComputational & Theoretical ChemistryWang W, Li Q (2011) Hydrogen and covalent bonding in H2B- HX and H2B-XH (X=CN and NC) dimers and cooperative effect in H2B-HX-HX and H2B-XH-XH trimers. Comput Theor Chem 977:128-133...
Channel-coupling theory of covalent bonding in H_ {2}: A further application of arran channel quantum mechanics 来自 ResearchGate 喜欢 0 阅读量: 17 作者:FS Levin,H Krüger 摘要: The dissociation energy Dand the equilibrium proton-proton separation Dof Hare calculated using the methods of ...
In a covalent bond, the shared electrons are sometimes referred to as: 1. core electrons. 2. neutral pairs. 3. bonding pairs. 4. nonbonding pairs. The bonding that exists between Carbon atoms and Hydrogen atoms would be classified as ___ bonding. (Elect...
This traditional understanding has been supplanted by more recent studies that instead suggest that the N–H group(s) (or N–Ma group(s) obtained in the reaction with a base of an alkali metal Ma) serve to stabilize rate-determining transition states through non-covalent N–X···O ...
(H2), 0.60 eV (H3), and 1.06 eV (H4), respectively, indicating a preference of removal of H2 atom at the C(sp3) atom atαsite resulting in intermediate2(Fig.2Step 2, Supplementary Fig.30). This intermediate has a closed-shell structure that contains an eight π-electron quino...
Tailoring hydrogen-bonding self-assembly of tin-tetrapyridylporphyrins with multi-dentate carboxylic acids as ax... This study reveals the self-assembly patterns of six-coordinate complexes of the tetra(4-pyridyl1)- and tetra(3-pyriyl)-tin-porphyrin moieties ((SnTPyP)-Py... R Patra,HM Titi...
Low-energy H+ ions are scattered from condensed O2 and H2O layers formed on the Pt(111) surface in order to investigate the nature of bonding of molecular solids on the basis of the neutralization of H+. The H+ yield from the H2O layer is found to be less than 1/60 of that from ...
Our calculations suggest that a H atom could bind to the doped Sm atom through a secondary bonding, weaker than covalent bonding but stronger than Van der Waals force. This special H-Sm interaction facilitates H-2 dissociation (and H2O formation) step by dramatically reducing the energy barrier...
Estimation of non-covalent C-H···π, π···π (chelate ring) and hydrogen bonding interactions in vanadium(V) Schiff base complexes: Methylene spacer regulated variation in self-assemblyVanadium(V)Schiff baseNon-covalent interactionsDFT
Different from the covalent bonding between carbon atoms, the chemical bonds in the BN/AlN systems present both covalent and ionic characters. The lowest-energy structures of B24N24 and Al24N24 are composed of two octagons, sixteen hexagons and eight squares. As for the lowest energy ...