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Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach
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| dc.contributor.author | Madzhidov T. | |
| dc.contributor.author | Gimadiev T. | |
| dc.contributor.author | Malakhova D. | |
| dc.contributor.author | Nugmanov R. | |
| dc.contributor.author | Baskin I. | |
| dc.contributor.author | Antipin I. | |
| dc.contributor.author | Varnek A. | |
| dc.date.accessioned | 2018-04-05T07:08:58Z | |
| dc.date.available | 2018-04-05T07:08:58Z | |
| dc.date.issued | 2017 | |
| dc.identifier.issn | 0022-4766 | |
| dc.identifier.uri | http://dspace.kpfu.ru/xmlui/handle/net/129442 | |
| dc.description.abstract | © 2017, Pleiades Publishing, Ltd. By the structural representation of a chemical reaction in the form of a condensed graph a model allowing the prediction of rate constants (logk) of Diels–Alder reactions performed in different solvents and at different temperatures is constructed for the first time. The model demonstrates good agreement between the predicted and experimental logk values: the mean squared error is less than 0.75 log units. Erroneous predictions correspond to reactions in which reagents contain rarely occurring structural fragments. The model is available for users at https://cimm.kpfu.ru/predictor/. | |
| dc.relation.ispartofseries | Journal of Structural Chemistry | |
| dc.subject | chemical reactions | |
| dc.subject | chemoinformatics | |
| dc.subject | condensed graph of the reaction | |
| dc.subject | Diels–Alder reaction | |
| dc.subject | rate constant | |
| dc.subject | [4+2]π-cycloaddition | |
| dc.title | Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach | |
| dc.type | Article | |
| dc.relation.ispartofseries-issue | 4 | |
| dc.relation.ispartofseries-volume | 58 | |
| dc.collection | Публикации сотрудников КФУ | |
| dc.relation.startpage | 650 | |
| dc.source.id | SCOPUS00224766-2017-58-4-SID85029603209 |
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Публикации сотрудников КФУ Scopus [24551]
Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.