Nature of weak inter-and intramolecular interactions in crystals 8. Influence of intermolecular contacts on the strength of intramolecular O-H...N bonds in crystals of 3-(2-hydroxyphenyl)-1,2,4-triazoles |
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| Authors: | D. G. Golovanov A. O. Tokareva A. I. Uraev Yu. I. Ryabukhin A. I. Pyshchev T. V. Kovaleva M. Yu. Antipin K. A. Lyssenko |
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| Affiliation: | (1) A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 119991 Moscow, Russian Federation;(2) Rostov State University, 194/2 prosp. Stachki, 344090 Rostov-on-Don, Russian Federation |
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| Abstract: | The nature and energy of the intramolecular H-bond in 3-(2-hydroxyphenyl)-1,2,4-triazoles was studied by X-ray diffraction and quantum chemical methods. In this system, the conjugation does not additionally contribute to the enhancement of the H-bond energy. The cooperative effects lead to a strengthening of the intramolecular H-bond. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 396–402, March, 2006. |
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| Keywords: | 3-(2-hydroxyphenyl)-1,2,4-triazoles X-ray diffraction study quantum chemical calculations intramolecular O-H...N bond cooperative effects |
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