Solvent effect on ternary complexes formed by epoxy and hydrofluoric acid
The solvent effect on derivatives of the C2H4O∙∙∙HF∙∙∙HF ternary complex was investigated through the PCM approach and AGOA calculations at the B3LYP/6-311++G(d,p) level of theory. The continuous analysis was useful to verify the profiles of the hydrogen bond distances in the complex, sp...
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2015-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2015/0352-51391500002O.pdf |
| Summary: | The solvent effect on derivatives of the C2H4O∙∙∙HF∙∙∙HF ternary complex was
investigated through the PCM approach and AGOA calculations at the
B3LYP/6-311++G(d,p) level of theory. The continuous analysis was useful to
verify the profiles of the hydrogen bond distances in the complex,
specifically the O∙∙∙H, F∙∙∙H, and F∙∙∙Hβ contacts. On the viewpoint of AGOA,
the configurations of the water molecules followed by the measurement of the
discrete hydration energies were unveiled.Through the single point energy
calculation, the hydration energies were determined through the supermolecule
approach, whose values were corrected by the counterpoise correction of the
Basis Sets Superposition Error (BSSE). In line with this, the analysis of the
Molecular Electrostatic Potential (MEP) revealed positive and negative
regions, which represent the interaction sites for the water molecules
regarding the oxygen and hydrogen, respectively. In an overview, the
acid-catalyzed epoxy ring-opening reaction has distinct interpretations
either in vacuum or in aqueous medium whether the most appropriate structure
of the C2H4O∙∙∙HF∙∙∙HF trimolecular complex is taken into account. |
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| ISSN: | 0352-5139 1820-7421 |