Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity
The molecular electrostatic potential (MESP) V (r) data derived from a reliable quantum
chemical method has been widely used for the interpretation and prediction of various …
chemical method has been widely used for the interpretation and prediction of various …
Adsorption of Gases on Fullerene-like X12Y12 (X = Be, Mg, Ca, B, Al, Ga, C; Y = C, Si, N, P, O) Nanocages
Density functional theory calculations are carried out to investigate the adsorption behaviors
of CO2, NO, CO, and NH3 on 12 fullerene-like X12Y12 (B12N12, Al12N12, Ga12N12 …
of CO2, NO, CO, and NH3 on 12 fullerene-like X12Y12 (B12N12, Al12N12, Ga12N12 …
Molecular electrostatic potential as a general and versatile indicator for electronic substituent effects: statistical analysis and applications
It is necessary to quantitatively determine substituent effects to accurately elucidate reaction
mechanisms in the field of organic chemistry. This paper reports that the molecular …
mechanisms in the field of organic chemistry. This paper reports that the molecular …
Exploring phosphine electronic effects on molybdenum complexes: a combined photoelectron spectroscopy and energy decomposition analysis study
H Dossmann, D Gatineau, H Clavier… - The Journal of …, 2020 - ACS Publications
In organometallic chemistry, especially in the catalysis area, accessing the finest tuning of a
catalytic reaction pathway requires a detailed knowledge of the steric and electronic …
catalytic reaction pathway requires a detailed knowledge of the steric and electronic …
Substituent parameters from photoelectron spectra: Substituted benzenes
I Novak - Journal of Electron Spectroscopy and Related …, 2020 - Elsevier
The substituent effects on π-orbital energies in three benzene derivatives have been
examined on the basis of data provided by HeI ultraviolet photoelectron spectroscopy (UPS) …
examined on the basis of data provided by HeI ultraviolet photoelectron spectroscopy (UPS) …