Foces-Foces, Concepción, Alkorta, Ibon, Elguero, José (2000) Supramolecular structure of 1H-pyrazoles in the solid state: a crystallographic and ab initio study. Acta Crystallographica Section B Structural Science, 56 (6) 1018-1028 doi:10.1107/s0108768100008752
| Reference Type | Journal (article/letter/editorial) | ||
|---|---|---|---|
| Title | Supramolecular structure of 1H-pyrazoles in the solid state: a crystallographic and ab initio study | ||
| Journal | Acta Crystallographica Section B Structural Science | ||
| Authors | Foces-Foces, Concepción | Author | |
| Alkorta, Ibon | Author | ||
| Elguero, José | Author | ||
| Year | 2000 (December 1) | Volume | 56 |
| Issue | 6 | ||
| Publisher | International Union of Crystallography (IUCr) | ||
| DOI | doi:10.1107/s0108768100008752Search in ResearchGate | ||
| Generate Citation Formats | |||
| Mindat Ref. ID | 188538 | Long-form Identifier | mindat:1:5:188538:9 |
| GUID | 0 | ||
| Full Reference | Foces-Foces, Concepción, Alkorta, Ibon, Elguero, José (2000) Supramolecular structure of 1H-pyrazoles in the solid state: a crystallographic and ab initio study. Acta Crystallographica Section B Structural Science, 56 (6) 1018-1028 doi:10.1107/s0108768100008752 | ||
| Plain Text | Foces-Foces, Concepción, Alkorta, Ibon, Elguero, José (2000) Supramolecular structure of 1H-pyrazoles in the solid state: a crystallographic and ab initio study. Acta Crystallographica Section B Structural Science, 56 (6) 1018-1028 doi:10.1107/s0108768100008752 | ||
| In | (2000, December) Acta Crystallographica Section B Structural Science Vol. 56 (6) International Union of Crystallography (IUCr) | ||
| Abstract/Notes | The secondary structure of 1H-unsubstituted pyrazole derivatives bearing only one hydrogen donor group and one or more acceptor groups has been analyzed in terms of some descriptors representing the substituents at C3 and C5. The substituent at C4 appears to affect mainly the tertiary or quaternary structure of these compounds. The proposed semi-quantitative model, which explains most hydrogen-bonded motifs as a combination of the effects of substituents at C3 and C5, has also been examined as a function of the steric and polarizability effects of these substituents represented by molar refractivity. The model also applies to other five-membered rings (1,2,4-triazoles, 1,2,4-diazaphospholes and 1,2,4-diazaarsoles). Furthermore, ab initio calculations at RHF/6-31G* have been performed to discover the relative stability of three of the four hydrogen-bond patterns displayed by several symmetrical pyrazoles (dimers, trimers, tetramers). The fourth motif, catemers, has only been discussed geometrically. | ||
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