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1

Structural schemes and the conformational isomers of the compounds under investigation. Yellow circles are denote the sulfur atom, red - oxygen atom, navy blue - nitrogen atom, green - carbon atom, gray - hydrogen atom.

2

Bond lengths (Å) of the compounds under investigation (a) the molecule I, (b) the molecule II, (c) the molecule III.

3

Histograms of BCP characteristics differences for one of the molecule III conformers. All differences values are given in corresponding characteristics units. (a) electron density; (b) Laplacian of electron density. Blue bars are denote the difference between B3LYP and BHHLYP values, red bars - between B3LYP and BLYP values, yellow bars - between B3LYP and HF values and green bars - between B3LYP and MP2 values.

4

Eigenvalues of the Hessian matrix (a), (b), (c) and a bond ellipticity (d) for the different methods of calculation. Designations are the same as in Figure 3

5

Densities of kinetic (a), potential (b) end electron (c) energies; bond orders (d) in the different methods of calculation. Designations are the same as in Figure 3

6

Atomic characteristics: charge (a), volume (b), energy (c) and free valence index (d) in the different methods of calculation. Designations are the same as in Figure 3

7

Electron density (a) and Laplacian (b) for the conformers of the compound I. Every thin bar corresponds to the pair of chiral conformers.

8

Eigenvalues of the Hessian matrix (a), (b), (c) and a bond ellipticity (d) for the conformers of the compound I.

9

Densities of kinetic (a), potential (b) end electron (c) energies; bond orders (d) for the conformers of the compound I.

10

Electron density and Laplacian (b) for the conformers of the compound II.

11

Eigenvalues of the Hessian matrix (a), (b), (c) and a bond ellipticity (d) for the conformers of the compound II.

12

Densities of kinetic (a), potential (b) end electron (c) energies; bond orders (d) for the conformers of the compound II.

13

Electron density and Laplacian (b) for the conformers of the compound III.

14

Eigenvalues of the Hessian matrix (a), (b), (c) and a bond ellipticity (d) for the conformers of the compound III.

15

Densities of kinetic (a), potential (b) end electron (c) energies; bond orders (d) for the conformers of the compound III.

16

Atomic characteristics: charge (a), energy (b), volume (c) and free valence index (d) for the conformers of the compound I.

17

Atomic characteristics: charge (a), energy (b), volume (c) and free valence index (d) for the conformers of the compound II.

18

Atomic characteristics: charge (a), energy (b), volume (c) and free valence index (d) for the conformers of the compound III.

19

Categorized diagrams in BCP space for all bonds of molecules I - III.

20

Laplacian of electron density maps of the heterocyclic ring for the conformers of the compound I in the plane of atoms C2, C5 and C6. Dashed lines are denoted positive Laplacian values and solid lines are denoted negative Laplacian values. Values of the Laplacian are ±2,4,8·10n (n = -3 ÷ 2)

21

Laplacian of electron density maps of the heterocyclic ring for the conformers of the compound II in the plane of atoms C2, C5 and C6 Designations are the same as in Figure 10.

22

Laplacian of electron density maps of the heterocyclic ring for the conformers of the compound III in the plane of atoms C2, C5 and C6. Designations are the same as in Figure 10.


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