In addition to electronic structure evolutions, it is worth investigating how the chemical bonding within organic components evolves (Fig.3d, e) during the degradation. Vibrational electron energy loss spectroscopy operated at ‘aloof’ mode33(inset of Fig.3e), which enables the control of damage b...
We have calculated the electron density distributions for the series of molecules HXOXH, X = Li to F and Na to Cl, and some related molecules. We have anal... RJ Gillespie,SA Johnson - 《Inorganic Chemistry》 被引量: 91发表: 1997年 Bonding analysis using localized relativistic orbitals: ...
Every covalent molecule has some distribution of valence electrons involving the participating atoms. A certain number of valence electrons are shared in the form of covalent bonds, while any electrons remaining are localized on certain atoms as non-bonding (lone) pairs. The Lewis structure describes...
Understanding the bonding in complexes X:BH3nFn and X:BH3nCln, for X=N2, HCN, LiCN, H2CNH, NF3, NH3 with n=03, is a challenging task. The trends in calculated binding energies cannot be explained in terms of any of the usual indexes, including donation from the halogen lone pairs ...
Another important feature of the atomic arrangement is the hydrogen bonding scheme between the primary ammonium head and the halides. There are two possible scenarios: one hydrogen atom can bond to the bridging halide and two hydrogen atoms to the terminal halides (terminal halogen configuration), ...
The QTAIM study has revealed in 2 a number of p center dot center dot center dot pi interactions between lone pairs of chlorine atoms and delocalized electron density of phenyl rings or C=N groups of acetonitrile molecules, and the strongest of them (0.9 kcal/mol) has been reflected in ...
Cl and C–H…Cl bonding as strong as 2.5 and 2.1kcal/mol, respectively. The QTAIM study has revealed in2a number of p…π interactions between lone pairs of chlorine atoms and delocalized electron density of phenyl rings or CN groups of acetonitrile molecules, and the strongest of them (...
The dopants give rise to the bonding states below the O2p valence bands and antibonding states deep in the bandgap. However, these states were well screened and hardly interacted with the band states of TiO2 [2]. They also emphasized the importance of substitutional site N doping and clearly ...
However, UV illumination led to the generation of electron–hole pairs in the In2O3 structure, as this energy was comparable to its band gap. An increase in the electron concentration in the conduction band promoted greater oxygen adsorption and, accordingly, more efficient interaction with ...