Density functional theory

The structures and stabilities of chainlike [(C[O.sub.2]).sub.n] (n = 2-6) polycarbonates, where adjacent C atoms are linked by C-O-C bonds, were investigated at the density functional theory (DFT) level (B3PW91/6-311G(2d,p)), including dicarboxylic dianions, [[[C.sub.n][O.sub.2n+1]].sup.2-], and th...

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Veröffentlicht in:	Canadian journal of chemistry 2011-06, Vol.89 (6), p.671
Hauptverfasser:	Bruna, Pablo J, Grein, Friedrich, Passmore, Jack
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical equilibrium Chemical properties Composition Density functionals Polycarbonates
Online-Zugang:	Volltext
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