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