General AMBER Force Field Parameters for Diphenyl Diselenides and Diphenyl Ditellurides.
The General AMBER Force Field (GAFF) has been extended to describe a series of selenium and tellurium diphenyl dichalcogenides. These compounds, besides being eco-friendly catalysts for numerous oxidations in organic chemistry, display peroxidase activity, i.e., can reduce hydrogen peroxide and harmful organic hydroperoxides to water/alcohols and as such are very promising antioxidant drugs. The novel GAFF parameters are tested in MD simulations in different solvents and the (77)Se NMR chemical shift of diphenyl diselenide is computed using structures extracted from MD snapshots and found in nice agreement with the measured value in CDCl3. The whole computational protocol is described in detail and integrated with in-house code to allow easy derivation of the force field parameters for analogous compounds as well as for Se/Te organocompounds in general.
Dipartimento di Scienze Chimiche, Università degli Studi di Padova , Via Marzolo 1, 35131 Padova, Italy.
Mauro
M
Torsello
CNC-Center for Neuroscience and Cell Biology, Universidade de Coimbra , Rua Larga, FMUC, Polo I, 1°andar, 3004-517 Coimbra, Portugal.
Antonio C
AC
Pimenta
Dipartimento di Scienze Chimiche, Università degli Studi di Padova , Via Marzolo 1, 35131 Padova, Italy.
Lando P
LP
Wolters
CNC-Center for Neuroscience and Cell Biology, Universidade de Coimbra , Rua Larga, FMUC, Polo I, 1°andar, 3004-517 Coimbra, Portugal.
Irina S
IS
Moreira
Dipartimento di Scienze Chimiche, Università degli Studi di Padova , Via Marzolo 1, 35131 Padova, Italy.
Laura
L
Orian
Dipartimento di Scienze Chimiche, Università degli Studi di Padova , Via Marzolo 1, 35131 Padova, Italy.
Antonino
A
Polimeno
D001555:Benzene Derivatives / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D016566:Organoselenium Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
D001555:Benzene Derivatives; D009942:Organometallic Compounds; D016566:Organoselenium Compounds; C434247:diphenylditelluride; C061132:diphenyldiselenide