chemical bonds of carbon may involvesp3,sp2, orsphybrid orbitals, which correspond to coordination numbers of 4, 3, and 2. The number of valence electrons of carbon and the number of valence orbitals are identical, which is one of the reasons for the stability of the bonds between carbon ...
The location of LUMO orbitals changes with increasing number of chlorine substituents from COOH sites to bicyclo[1.1.1]pentane. Carboxylic groups participate in the protonation of intermediates formed by the C–Cl bond rupture. The esterification of two derivatives eliminates the self﹑rotonation. ...
The chemical structure of reagents and reactions in the above examples are indeed very different (Figure S1). In order to analyze them collectively, in Fig. 1b the change of the formal oxidation number of the atom at the reaction site is plotted along the reaction coordinate. While in redox...
Carbon is one of the most abundant elements on Earth with a number of structural forms such as graphite, graphene, diamond, fullerene, CNT, CNF, and other carbons (soft carbon, hard carbon, diamond-like carbon and graphitic carbon). Carbon has two different bonds which are sp2 and sp3 hybr...
These measurements yield electron angular anisotropies that identify the character of two orbitals: the diffuse detachment orbital of the anion and the highest occupied molecular orbital of the neutral. This work indicates that electron detachment occurs from predominantly s-like (3σg) and p-like (...
The band gap for a number of widely used lithium-ion battery materials can be found here [11]. The electrical conductivity of binary mixtures of powders each with significantly different conductivity can be described by percolation theory [[25], [26], [27]]. According to percolation theory, ...
The results obtained approximate the experimental data better than those obtained by the method of linear combinations of atomic orbitals.doi:10.1007/s11232-006-0128-zR. F. Akhmet’yanovV. O. PonomarevO. A. PonomarevE. S. Shikhovtseva...
(XPS), XRD, and Fourier transform infrared (FTIR) spectroscopy [40]. The density function theory (DFT) calculations are used to reveal the characteristics of the valence and conduction bands. For example, g-C3N4is found to mainly composed of the nitrogenpZorbitals and carbonpZorbitals, ...
[0013] Although carbon fibers are individually distinguished in the electron emitting characteristics, in the case of emitting electrons, there are variations of electron emitting characteristics between a number of individual carbon fibers which constitute one electron emitting device. Further, there was ...
An analysis using the reversed approximation Molecular Orbital (raMO) method47, which uses linear combinations of the occupied crystal orbitals of the system to reproduce target orbitals, revealed substantial bonding interactions within the CH6cluster. The reproducedsorbital on the hydrogen atom in this...