期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 6, 期 15, 页码 3006-3011出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.5b00990
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- Austrian Academy of Sciences at the Institute of Theoretical Chemistry at the University of Vienna
Although nitrobenzene is the smallest nitro-aromatic molecule, the nature of its electronic structure is still unclear. Most notably, the lowest-energy absorption band was assessed in numerous studies providing conflicting results regarding its charge-transfer character. In this study, we employ a combination of molecular dynamics and quantum chemical methods to disentangle the nature of the lowest-energy absorption band of nitrobenzene. Surprisingly, the charge-transfer transition from the benzene moiety to the nitro group is found to be quenched by a flow of charge into the opposite direction induced by vibrational motion. Beyond clarifying the charge-transfer character of nitrobenzene, we show that the widely used approach of analyzing the ground-state minimum-energy geometry provides completely wrong conclusions.
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