Table 2. Conformational Profile of Pentane (A), 12 (B), and 13 (C) (M05-2X/6-311+G**)a,b.
Dihedral angles refer to rotation along the central CC–CC bonds.
Only the most relevant conformers shown (full data: see Figures S1, S2, and Table S1).
Dihedral angles refer to rotation along the central CC–CC bonds.
Only the most relevant conformers shown (full data: see Figures S1, S2, and Table S1).