 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 3]](zb5018fig3mag.jpg)
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Figure 3
Four stable minima found at the MP2 level. MEP profiles (−150 kJ mol−1), geometrical parameters of hydrogen bonds for conformations (3) and (4) (D: distance between H-donor and H-acceptor atom; d: distance between H atom and H-acceptor atom and θ: angle between H-donor atom, H atom and H-acceptor atom), dihedral angle values for T1 and T2, and MP2 Gibbs free relative energies for each conformer are also given. Picture produced with GaussView5.0 (Gaussian Inc., 2009  ). |
![[Figure 3]](zb5018fig3.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
