Table 1 Energies of octahedra 1 and 2 calculated with COMPASS II force field.

Structure*	Valence energy^† (diag. terms)	Valence energy^‡ (cross terms)	Non-bond energy^§=(van der Waals+electrostatic)			Total energy^\|\|
(CCCC)-1	726.711	−97.164	38.566	3.093	35.473	668.112
(CCCA)-1	731.605	−98.323	47.061	12.828	34.233	680.343
(CCAA)-1	732.137	−99.082	58.627	24.938	33.690	691.682
(CAAA)-1	731.607	−98.324	47.060	12.826	34.234	680.343
(AAAA)-1	726.717	−97.163	38.558	3.087	35.471	668.112
(CCCC)-2	645.467	−122.125	81.931	49.480	32.451	605.273
(CCCA)-2	650.196	−124.709	74.355	39.606	34.749	599.842
(CCAA)-2	650.221	−121.005	63.485	28.970	34.516	592.702
(CAAA)-2	649.340	−121.103	57.521	19.378	38.143	585.757
(AAAA)-2	641.876	−118.330	44.825	8.590	36.235	568.371
(CCCC)-3	641.875	−118.331	44.826	8.591	36.235	568.371
(CCCA)-3	647.413	−119.395	53.218	17.367	35.851	581.236
(CCAA)-3	650.219	−121.006	63.489	28.972	34.517	592.702
(CAAA)-3	650.197	−124.708	74.353	39.605	34.748	599.842
(AAAA)-3	645.478	−122.127	81.923	49.473	32.449	605.273

^*Structures were constructed on the basis of the crystal structures and adjusted to follow the symmetries of T (CCCC and AAAA), C₃ (CCCA and CAAA) and C₂ (CCAA). The constructed structures were calculated with the COMPASS II force field.
^†Valence energy (diag. terms) contains the contributions of bond, angle, torsion, and inversion.
^‡Valence energy (cross terms) contains the contributions of stretch-stretch, stretch-bend-stretch, stretch-torsion-stretch, separated-stretch-stretch, torsion-stretch, bend-bend, torsion-bend-bend and bend-torsion-bend.
^§Non-bond energy contains the contributions of van der Waals and electrostatic interactions.
^||All of the energies are reported in kcal mol⁻¹. The differences among total energies of each isomers are mostly rooted in the differences in van der Waals interaction, as highlighted in two bold entries.

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