The geometry of transition state was obtained by the linear coordinate method. Three parameters, non-adiabatic activation energy (Ead), coupling matrix element (Hif) and reorganization energy (位) for electron transfer reaction can be calculated. According to the reorganization energy of the ET ...
The curves show some unexpected features which make the optimization of the diffuse function exponents problematic.The SCF vertical electron detachment energy for NO 2 –as a function of the diffuse O s , O p , N s , and N p exponents is then discussed. Except for the case of O p , ...
This minireview addresses questions on the mechanism of oxidative water cleavage with special emphasis on the coupling of electron (ET) and proton transfer... G Renger - Biochimica et Biophysica Acta (BBA) - Bioenergetics 被引量: 278发表: 2004年 Nature of hydrogen transfer in soybean lipoxygenase...
It is challenging to obtain accurate BDEs by quantum chemical calculations, partly because the same accuracy needs to achieved for both the target molecule and its homolysis radicals in dealing with the electron correlations [11,24]. Among all those methods, CCSDT is generally regarded as the mos...
Scanning electron microscopic images of the surfaces of 1150 oC for 2 h: (A) x = −0.01, (B) x = 0, (C) x = 0.01, (D) x = 0.02, N(Ea)0.x5+ =xB 0i.00.53T,i(OF3)−xδ =su 0b.s0t4ra;t(eGs )caSlEcMineidmaatges of the ...
The bonding electrons can form a single, double or triple bond. The non-bonding electrons are also known as lone pairs. A negative charge on a compound indicates that the compound has gained an electron or multiple electrons based on the value of the negative exponent....
An efficient method for nitrogen dioxide (NO2) gas detection in single-walled carbon nanotubes (SWCNTs) ordered using dielectrophoretical (DEP) technology after dispersion in sodium dodecyl sulfate (SDS) surfactant solution. Atom force microscopy (AFM) and scanning electron microscopy (SEM) images re...
All substituents were found to decrease the stability of the acetaldehyde and mostly in the case of electron withdrawing capacity (e. g NO2 and CF3). This agrees with theoretical calculations, except in the case of F. The substituent effects on the stabilities in this study are compared ...
Topology of the electron density distribution of the C(NO2)3- ion was first studied by Cioslowski et al. [6] and then by Luaña et al. [17]. Intriguingly, while the former group of authors have reported that the O⋯O bond paths between adjacent nitro groups are result of ...
Determine its electron geometry, the number of non-bonding domains on the central atom, and the polarity of the molecule.Draw the Lewis structure for SO2. Determine its electron geometry, the number of non-bonding domains on the central...