Conformational analysis and PES of 1,3-dimethyl-3-silapiperidine

See Bagrat A. Shainyan*, Svetlana V. Kirpichenko, Erich Kleinpeter, Sergey A. Shlykov, Dmitriy Yu. Osadchiy, Nina N. Chipanina, and Larisa P. Oznobikhina. 1,3-Dimethyl-3-silapiperidine: Synthesis, Molecular Structure, and Conformational Analysis by Gas-Phase Electron Diffraction, Low Temperature NMR, IR and Raman Spectroscopy, and Quantum Chemical Calculations. J. Org. Chem., 2013, 78 (8), pp 3939-3947. DOI: 10.1021/jo400289g

Methods of conformational anlysis: MM (Marvin) — DFT (PRIRODA).
Energy (without ZPE) by DFT/PBE/L1 (cc-pVDZ).

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)	==>

The most low-energy path between 01 and 02 is showh by red lines.

The processes with inversion of nitrogen is marked by italic (for example 05-01)

To see dihedrals of six-member ring (SiCNC, CNCC, NCCC, CCCSi, CCSiC, CSiCN) as well as dihedrals Me-Si-C2-C4 and Me-N-C2-C6 in every conformer or TS put mouse cursor on corresponding level title.

IRC (concatenated xyz)

01-03, 01-08, 01-12, 02-04, 02-07, 03-10, 03-12, 04-09, 04-11, 05-01, 06-02, 10-05, 11-06, 12-14, 13-09, 13-15, 15-05, 16-06, 16-14
01-12-14-16-06-02

PES of cycle inversion of 1-methylsilinane

IRC (concatenated xyz)

5-1, 3-5, 4-3, 4-2
1-5-3-4-2