Copyright The Royal Society of Chemistry, 1999 Intramolecular potentials for [Ru(bpy)3]2+--pillars Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- N c Ru c Harmonic 1000.0000 2.0561 0.000 0.000 0.000 2.300 C1 c N c Harmonic 1000.0000 1.3550 0.000 0.000 0.000 2.000 C1 c C2 c Harmonic 1000.0000 1.3630 0.000 0.000 0.000 2.000 C2 c C3 c Harmonic 1000.0000 1.3760 0.000 0.000 0.000 2.000 C3 c C4 c Harmonic 1000.0000 1.3470 0.000 0.000 0.000 2.000 C4 c C5 c Harmonic 1000.0000 1.3650 0.000 0.000 0.000 2.000 C5 c N c Harmonic 1000.0000 1.3510 0.000 0.000 0.000 2.000 C1 c C1 c Harmonic 1000.0000 1.4761 0.000 0.000 0.000 2.000 H2 c C2 c Harmonic 1000.0000 1.0840 0.000 0.000 0.000 1.200 H3 c C3 c Harmonic 1000.0000 1.0840 0.000 0.000 0.000 1.200 H4 c C4 c Harmonic 1000.0000 1.0840 0.000 0.000 0.000 1.200 H5 c C5 c Harmonic 1000.0000 1.0840 0.000 0.000 0.000 1.200 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Ru c N1 c N4 c 100.0000 0.0000 0.0000 78.700 2.30 2.30 3.50 Ru c N2 c N5 c 100.0000 0.0000 0.0000 78.700 2.30 2.30 3.50 Ru c N3 c N6 c 100.0000 0.0000 0.0000 78.700 2.30 2.30 3.50 Ru c N1 c N3 c 100.0000 0.0000 0.0000 96.223 2.30 2.30 3.50 Ru c N1 c N2 c 100.0000 0.0000 0.0000 96.223 2.30 2.30 3.50 Ru c N2 c N3 c 100.0000 0.0000 0.0000 96.223 2.30 2.30 3.50 Ru c N4 c N5 c 100.0000 0.0000 0.0000 96.223 2.30 2.30 3.50 Ru c N4 c N6 c 100.0000 0.0000 0.0000 96.223 2.30 2.30 3.50 Ru c N5 c N6 c 100.0000 0.0000 0.0000 96.223 2.30 2.30 3.50 Ru c N1 c N5 c 100.0000 0.0000 0.0000 89.238 2.30 2.30 3.50 Ru c N2 c N6 c 100.0000 0.0000 0.0000 89.238 2.30 2.30 3.50 Ru c N3 c N4 c 100.0000 0.0000 0.0000 89.238 2.30 2.30 3.50 N c C1 c Ru c 100.0000 0.0000 0.0000 115.979 2.30 2.30 3.50 N c C5 c Ru c 100.0000 0.0000 0.0000 126.122 2.30 2.30 3.50 C1 c C1 c N c 100.0000 0.0000 0.0000 114.671 2.00 2.00 3.50 C1 c C2 c C1 c 100.0000 0.0000 0.0000 124.443 2.00 2.00 3.50 N c C1 c C5 c 100.0000 0.0000 0.0000 117.898 2.00 2.00 3.50 C1 c C2 c N c 100.0000 0.0000 0.0000 120.883 2.00 2.00 3.50 C2 c C3 c C1 c 100.0000 0.0000 0.0000 120.197 2.00 2.00 3.50 C3 c C4 c C2 c 100.0000 0.0000 0.0000 119.200 2.00 2.00 3.50 C4 c C5 c C3 c 100.0000 0.0000 0.0000 119.326 2.00 2.00 3.50 C5 c C4 c N c 100.0000 0.0000 0.0000 122.496 2.00 2.00 3.50 C2 c H2 c C1 c 100.0000 0.0000 0.0000 119.904 2.00 2.00 3.50 C2 c H2 c C3 c 100.0000 0.0000 0.0000 119.898 2.00 2.00 3.50 C3 c H3 c C2 c 100.0000 0.0000 0.0000 120.399 2.00 2.00 3.50 C3 c H3 c C4 c 100.0000 0.0000 0.0000 120.402 2.00 2.00 3.50 C4 c H4 c C3 c 100.0000 0.0000 0.0000 120.308 2.00 2.00 3.50 C4 c H4 c C5 c 100.0000 0.0000 0.0000 120.366 2.00 2.00 3.50 C5 c H5 c C4 c 100.0000 0.0000 0.0000 118.771 2.00 2.00 3.50 C5 c H5 c N c 100.0000 0.0000 0.0000 118.734 2.00 2.00 3.50 -------------------------------------------------------------------------------- General Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- N c C1 c C1 c N c 0.52071 - 2 0.00 1.50 1.50 1.50 0.00 C1 c C1 c N c C5 c 0.17357 - 2 0.00 1.50 1.50 1.50 0.00 C2 c C1 c C1 c C2 c 0.52071 - 2 0.00 1.50 1.50 1.50 0.00 C1 c C2 c C3 c C4 c 0.52071 - 2 0.00 1.50 1.50 1.40 0.00 C2 c C3 c C4 c C5 c 0.52071 - 2 0.00 1.50 1.50 1.40 0.00 C3 c C2 c C1 c C1 c 0.52071 - 2 0.00 1.50 1.50 1.50 0.00 H2 c C2 c C1 c N c 0.52071 - 2 0.00 1.10 1.50 1.50 0.00 H4 c C4 c C5 c N c 0.52071 - 2 0.00 1.10 1.50 1.50 0.00 H5 c C5 c N c C1 c 0.17357 - 2 0.00 1.10 1.50 1.50 0.00 C3 c C4 c C5 c N c 0.52071 - 2 0.00 1.50 1.50 1.40 0.00 C3 c C2 c C1 c N c 0.52071 - 2 0.00 1.50 1.50 1.40 0.00 C2 c C1 c C1 c N c 0.52071 - 2 0.00 1.50 1.50 1.40 0.00 C2 c C1 c N c C5 c 0.17357 - 2 0.00 1.50 1.50 1.40 0.00 C4 c C5 c N c C1 c 0.17357 - 2 0.00 1.50 1.50 1.40 0.00 H2 c C2 c C3 c C4 c 0.52071 - 2 0.00 1.10 1.50 1.50 0.00 H3 c C3 c C4 c C5 c 0.52071 - 2 0.00 1.10 1.50 1.50 0.00 H5 c C5 c C4 c C3 c 0.52071 - 2 0.00 1.10 1.50 1.50 0.00 H4 c C4 c C3 c C2 c 0.52071 - 2 0.00 1.10 1.50 1.50 0.00 H3 c C3 c C2 c C1 c 0.52071 - 2 0.00 1.10 1.50 1.50 0.00 H2 c C2 c C1 c C1 c 0.52071 - 2 0.00 1.10 1.50 1.50 0.00 H2 c C2 c C3 c H3 c 0.52071 - 2 0.00 1.10 1.50 1.10 0.00 H3 c C3 c C4 c H4 c 0.52071 - 2 0.00 1.10 1.50 1.10 0.00 H4 c C4 c C5 c H5 c 0.52071 - 2 0.00 1.10 1.50 1.10 0.00 --------------------------------------------------------------------------------