Initial mechanisms for the dissociation of carbon from electronically-excited nitrotoluene molecules

We calculated the photoinduced decomposition of various nitrotoluene molecules, resulting in the formation of atomic carbon, at the B3LYP/6-311++G(d,p) level of theory using Gaussian 09. In addition, we used TD-DFT (B3LYP/6-311++G(d,p)) to calculate the excitation energies. The results confirm our p...

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Bibliographic Details
Main Authors: Bing Yuan, Hergen Eilers
Format: Article
Language:English
Published: AIP Publishing LLC 2017-12-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.5011773

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