Substituent effects and local molecular shape correlations
Using a detailed electron density shape analysis methodology, a new method is proposed for studying the main components of substituent effects in a series of disubstituted benzenes, in correlation with their activating and deactivating characteristics as observed by the induced shape changes of a lo...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2014-04, Vol.16 (14), p.6666-6678 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Antal, Zoltan Mezey, Paul G |
| description | Using a detailed electron density shape analysis methodology, a new method is proposed for studying the main components of substituent effects in a series of disubstituted benzenes, in correlation with their activating and deactivating characteristics as observed by the induced shape changes of a local electron density cloud. The numerical measures obtained for the extent of shape changes can be correlated with known and with some unexpected effects of various substituents. The insight obtained from the shape analysis provides a theoretical, electron density based justification for some well-known trends, but it also provides new explanations for some of the unexpected features of these substituent effects.
Using a detailed electron density shape analysis methodology, a new method is proposed for studying the main components of substituent effects in a series of disubstituted benzenes, in correlation with their activating and deactivating characteristics as observed by the induced shape changes of a local electron density cloud. |
| doi_str_mv | 10.1039/c3cp55192j |
| format | Article |
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| ispartof | Physical chemistry chemical physics : PCCP, 2014-04, Vol.16 (14), p.6666-6678 |
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| language | eng |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Clouds Correlation Correlation analysis Deactivation Electron density Mathematical models Physical chemistry Trends |
| title | Substituent effects and local molecular shape correlations |
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