Experimental Quantum Chemistry: A Hammett-inspired Fingerprinting of Substituent Effects
| العنوان: | Experimental Quantum Chemistry: A Hammett-inspired Fingerprinting of Substituent Effects |
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| المؤلفون: | Sessa, Francesco, 1984, Olsson, Martina, 1996, Söderberg, Fredrik, 1989, Wang, Fang, Rahm, Martin, 1982 |
| المصدر: | ChemPhysChem. 22(6):569-576 |
| مصطلحات موضوعية: | reactivity prediction, chemical bonding, linear free energy relationships, energy decomposition analysis, chemical descriptors |
| الوصف: | The quantum mechanically calculable Q descriptor is shown to be a potent quantifier of chemical reactivity in complex molecules – it shows a strong correlation to experimentally derived field effects in non-aromatic substrates and Hammett σm and σp parameters. Models for predicting substituent effects from Q are presented and applied, including on the elusive pentazolyl substituent. The presented approach enables fast computational estimation of substituent effects, and, in extension, medium-throughput screening of molecules and compound design. An experimental dataset is suggested as a candidate benchmark for aiding the general development and comparison of electronic structure analyses. It is here used to evaluate the experimental quantum chemistry (EQC) framework for chemical bonding analysis in larger molecules. |
| وصف الملف: | electronic |
| الوصول الحر: | https://research.chalmers.se/publication/522596Test https://research.chalmers.se/publication/522596/file/522596_Fulltext.pdfTest |
| قاعدة البيانات: | SwePub |
| تدمد: | 14397641 14394235 |
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| DOI: | 10.1002/cphc.202001053 |