High pressure reactivity of propene by first principles molecular dynamics calculations.
The reactivity of propene under high pressure has been investigated in the framework of Car-Parrinello molecular dynamics. Changes in structural and electronic properties due to pressure have been analyzed in systems with a density ranging from 0.855 to 2.151 g/cm(3). A ionic collective mechanism which leads to the formation of oligomers has been found by both spin restricted and spin polarized formalism. The maximally localized Wannier centers analysis has allowed us to characterize the addition scheme and to identify a Wannier center with a high spread value involved in the formation of the principal reaction products.
Mugnai
Martina
M
Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, 50019 Sesto F.no (Firenze), Italy.
Cardini
Gianni
G
Schettino
Vincenzo
V