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Properties of the studied compounds.
| Compounds | DFT/B3LYP 6.31G+ (d, P) |
|
|---|---|---|
| Single point energy (kcal/mol) | Dipole moment (D) | |
| C16H20O (Comp. 1) | −4.3735 × 105 | 0.139 |
| C17H20O2 (Comp. 2) | −5.0844 × 105 | 0.466 |
| C16H20O (Comp. 3) | −4.3727 × 105 | 0.950 |
| C16H22O3 (Comp. 4) | −5.3249 × 105 | −0.987 |
| C19H22O4S (Comp. 5) | −9.0126 × 105 | 0.393 |
