Conformational analysis of 4(20),7,11-Verticillatriene

This macrocyclic hydrocarbon was used as a model in the article
W.N. Setzer, "Conformational analysis of macrocyclic frankincense (Boswellia) diterpenoids", J. Mol. Model., 2018, 24, 74
Only two low-energy conformations (98.5% and 1.5%) of verticillatriene were found using a Monte-Carlo molecular mechanics conformational search (MMFF force field, Spartan package).


Conformers generator: scan from Tinker (MMFF94 force field).

Geometry optimization by DFT/PBE/Λ1 (PRIRODA program [Chem. Phys. Lett. 1997, 281, 151; Russ. Chem. Bull. 2005, 54, 820])
with Grimme's D3(BJ) dispersion corrections [J.Chem. Phys. 2010, 132, 154104; J. Comp. Chem. 2011, 32, 1456] for the energy of optimized geometry

Basis Λ1 [Chem. Phys. Lett. 2005, 416, 116]: H (6s,2p)→[2s,1p]; C (10s,7p,3d)→[3s,2p,1d]

Conformers script was used for the elimination of redundant structures.


On figure(s) below click on the level title to download xyz file ==>
Click on energy level to view 3D structure in browser (run JSmol) ==>

0.00 0.00 0.43 0.43 1.30 1.30 1.72 1.72 1.84 1.84 2.02 2.02 2.30 2.30 2.84 2.84 2.84 2.84 2.90 2.90 3.45 3.45 3.56 3.56 4.25 4.25 4.26 4.26 4.37 4.37 4.77 4.77 4.78 4.78 5.02 5.02 5.54 5.54 5.63 5.63 5.78 5.78 5.81 5.81 5.92 5.92 5.92 5.92 6.11 6.11 6.27 6.27 6.33 6.33 6.37 6.37 6.44 6.44 6.45 6.45 6.65 6.65 6.76 6.76 6.99 6.99 7.36 7.36 7.43 7.43 7.55 7.55 7.71 7.71 7.74 7.74 7.77 7.77 7.87 7.87 8.11 8.11 8.12 8.12 8.33 8.33 8.55 8.55 8.61 8.61 8.62 8.62 8.92 8.92 9.00 9.00 9.12 9.12 9.21 9.21 9.30 9.30 9.45 9.45 9.79 9.79 9.98 9.98 10.12 10.12 10.28 10.28 10.45 10.45 10.47 10.47 10.56 10.56 10.56 10.56 11.23 11.23 11.37 11.37 11.41 11.41 11.47 11.47 11.60 11.60 11.93 11.93 11.98 11.98 12.28 12.28 12.98 12.98 14.15 14.15 14.69 14.69 14.71 14.71

Jule 09 2018