期刊
CHEMPHYSCHEM
卷 17, 期 17, 页码 2666-2671出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201600281
关键词
carbonyl group; excited states; conjugation; substituent effects; transferability
资金
- Xunta de Galicia [GRC2015/017]
- Spanish Ministry of Education
- Spanish MINECO [CTQ2012-31174]
Despite the fact that transferability and chemistry go hand in hand, transferability studies in electronically excited states (EESs) are normally omitted, although these states are becoming extremely important in modern processes and applications. In this work, it is shown that this kind of studies can be used to understand how substituent effects can be modified in EESs. Thus, for example, the analysis of the carbonyl oxygen transferability in different HCO-R molecules allowed us to find that the n(o) -> pi(*)(CO) excitation can be used to break the conjugation associated to the resonance substituent effect. Moreover, as a direct consequence, the oxygen transferability is enhanced in the first electronically excited state.
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