 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 3]](av5065fig3mag.jpg)
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Figure 3
Potential energy map as a function of the Cl1—C1—C2—Cl2 and Cl2—C2—C3—Cl3 torsion angles of the isolated 1,2,3-trichloropropane molecule. The energy differences related to the minimum energy regions about the AG− conformation (at the torsion angles of 180 and −60°) have been plotted. The conformation fully optimized by ab-initio calculations for the isolated molecule (white square) and that observed in the crystalline state (white circle) are also shown. |
![[Figure 3]](av5065fig3.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
