Copyright The Royal Society of Chemistry, 1999 Intramolecular potentials for [Ru(phen)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 2.0632 0.000 0.000 0.000 2.300 C1 c N c Harmonic 1000.0000 1.3623 0.000 0.000 0.000 2.000 C1 c C2 c Harmonic 1000.0000 1.4084 0.000 0.000 0.000 2.000 C2 c C3 c Harmonic 1000.0000 1.4027 0.000 0.000 0.000 2.000 C3 c C4 c Harmonic 1000.0000 1.3573 0.000 0.000 0.000 2.000 C4 c C5 c Harmonic 1000.0000 1.3947 0.000 0.000 0.000 2.000 C5 c N c Harmonic 1000.0000 1.3371 0.000 0.000 0.000 2.000 C1 c C1 c Harmonic 1000.0000 1.4233 0.000 0.000 0.000 2.000 C2 c C6 c Harmonic 1000.0000 1.4226 0.000 0.000 0.000 2.000 C6 c C6 c Harmonic 1000.0000 1.3422 0.000 0.000 0.000 2.000 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 H6 c C6 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 N4 c N1 c 100.0000 0.0000 0.0000 79.837 2.30 2.30 3.50 Ru c N2 c N5 c 100.0000 0.0000 0.0000 79.837 2.30 2.30 3.50 Ru c N3 c N6 c 100.0000 0.0000 0.0000 79.837 2.30 2.30 3.50 Ru c N1 c N3 c 100.0000 0.0000 0.0000 95.601 2.30 2.30 3.50 Ru c N1 c N2 c 100.0000 0.0000 0.0000 95.601 2.30 2.30 3.50 Ru c N2 c N3 c 100.0000 0.0000 0.0000 95.601 2.30 2.30 3.50 Ru c N4 c N5 c 100.0000 0.0000 0.0000 95.601 2.30 2.30 3.50 Ru c N4 c N6 c 100.0000 0.0000 0.0000 95.601 2.30 2.30 3.50 Ru c N5 c N6 c 100.0000 0.0000 0.0000 95.601 2.30 2.30 3.50 Ru c N1 c N5 c 100.0000 0.0000 0.0000 89.280 2.30 2.30 3.50 Ru c N2 c N6 c 100.0000 0.0000 0.0000 89.280 2.30 2.30 3.50 Ru c N3 c N4 c 100.0000 0.0000 0.0000 89.280 2.30 2.30 3.50 N c C1 c Ru c 100.0000 0.0000 0.0000 113.238 2.30 2.30 3.50 N c C5 c Ru c 100.0000 0.0000 0.0000 128.975 2.30 2.30 3.50 C1 c C1 c N c 100.0000 0.0000 0.0000 116.700 2.00 2.00 3.50 C1 c C2 c C1 c 100.0000 0.0000 0.0000 120.215 1.50 1.50 3.50 N c C1 c C5 c 100.0000 0.0000 0.0000 117.636 1.50 1.50 3.50 C1 c C2 c N c 100.0000 0.0000 0.0000 123.081 1.50 1.50 3.50 C2 c C3 c C1 c 100.0000 0.0000 0.0000 116.797 1.50 1.50 3.50 C3 c C4 c C2 c 100.0000 0.0000 0.0000 120.236 1.50 1.50 3.50 C4 c C5 c C3 c 100.0000 0.0000 0.0000 119.540 1.50 1.50 3.50 C5 c C4 c N c 100.0000 0.0000 0.0000 122.687 1.50 1.50 3.50 C6 c C6 c C2 c 100.0000 0.0000 0.0000 121.774 1.50 1.50 3.50 C2 c C1 c C6 c 100.0000 0.0000 0.0000 117.974 1.50 1.50 3.50 C2 c C3 c C6 c 100.0000 0.0000 0.0000 125.204 1.50 1.50 3.50 C3 c H3 c C2 c 100.0000 0.0000 0.0000 119.885 1.50 1.50 3.50 C3 c H3 c C4 c 100.0000 0.0000 0.0000 119.879 1.50 1.50 3.50 C4 c H4 c C3 c 100.0000 0.0000 0.0000 120.228 1.50 1.50 3.50 C4 c H4 c C5 c 100.0000 0.0000 0.0000 120.232 1.50 1.50 3.50 C5 c H5 c C4 c 100.0000 0.0000 0.0000 118.661 1.50 1.50 3.50 C5 c H5 c N c 100.0000 0.0000 0.0000 118.652 1.50 1.50 3.50 C6 c H6 c C2 c 100.0000 0.0000 0.0000 119.114 1.50 1.50 3.50 C6 c H6 c C6 c 100.0000 0.0000 0.0000 119.112 1.50 1.50 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 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 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 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 C1 c C1 c C2 c C6 c 0.52071 - 2 0.00 1.50 1.50 1.50 0.00 C1 c C2 c C6 c C6 c 0.52071 - 2 0.00 1.50 1.50 1.50 0.00 C4 c C3 c C2 c C6 c 0.52071 - 2 0.00 1.50 1.50 1.50 0.00 H3 c C3 c C2 c C6 c 0.52071 - 2 0.00 1.50 1.50 1.50 0.00 C3 c C2 c C6 c C6 c 0.52071 - 2 0.00 1.50 1.50 1.50 0.00 N c C1 c C2 c C6 c 0.52071 - 2 0.00 1.50 1.50 1.50 0.00 H6 c C6 c C6 c C2 c 0.52071 - 2 0.00 1.10 1.50 1.50 0.00 H6 c C6 c C2 c C1 c 0.52071 - 2 0.00 1.10 1.50 1.50 0.00 H6 c C6 c C2 c C3 c 0.52071 - 2 0.00 1.10 1.50 1.50 0.00 H6 c C6 c C6 c H6 c 0.52071 - 2 0.00 1.10 1.50 1.50 0.00 --------------------------------------------------------------------------------