Development of prediction models for the reactivity of organic compounds with ozone in aqueous solution by quantum chemical calculations: Role of delocalized and localized molecular orbitals
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In plane wave based electronic structure calcns. the interactions between core and valence electrons are in general represented by effective core potentials. These pseudopotentials are usually constructed such that the shape of the at. valence orbitals out ...
Individual MO (MO) contributions to the magnetic shielding of atoms as well as to the nucleus-independent chem. shifts (NICS) of arom. compds. can be computed by the widely used gauge-including AO (GIAO) method. Detailed analyses of magnetic shielding MO-N ...
We present first-principles mol. dynamics studies of the reductive C-S bond cleavage reaction in hexathioether complexes of the form [Re(9S3)2]m+ (with 9S3 = 1,4,7 trithiacyclononane and m = 1,2). Our calcns. show that electron transfer and bond dissocn. t ...
As shown by detailed nucleus-independent chem. shift (NICS) analyses of the contributions of each MO, the very recently reported gas-phase all-metal Al4Li3- anion and its relatives (Kuznetsov, A.E.; Birch, K.A.; Boldyrev, A.I.; Li, X.; Zhai, A.I.; Wang, L. ...
Entirely unlike the arom. closo B6H62- and B12H122- borane dianions, isoelectronic Si62- and Si122- are antiarom. Their Oh and Ih symmetries are responsible, as the other deltahedral silicon dianion clusters do not exhibit this behavior. These high symmetr ...
The reactivity of phenolic compounds can be drastically affected by the electronic nature of substituents and by their positions in the aromatic ring. In this work, structure effect on the photoreactivity via TiO2 catalysis is studied using several substit ...
The synthesis of 46 derivatives of (2R,3R,4S)-2-(aminomethyl)pyrrolidine-3,4-diol is reported (Scheme I and Fig. 3), and their inhibitory activities toward alpha-mannosidases from jack bean (B) and almonds (A) are evaluated (Table). ne most-potent inhibito ...
The degradation of metobromuron (MB), isoproturon (IP), chlortoluron (CT), and chlorbromuron (CB) in heterogeneous photocatalytic solution via TiO2 was studied in detail. The influence of parameters such as TiO2 and herbicide concentration has been investi ...
Exptl. evidence is presented for the process of MO Rydbergization postulated by Mulliken, whereby an antibonding orbital continuously changes its character from predominantly Rydberg to predominantly valence on its way to dissocn. By matrix-isolation spect ...
The NMR signals exhibited by the ipso-carbon atoms of a variety of phenylated phosphorus compds., e.g., Ph5P, were found to span over the remarkably wide range of +162 to +117 ppm. Nevertheless, these changes in chem. shifts have little diagnostic value. T ...