Photoinduced charge-transfer electronic excitation of tetracyanoethylene/tetramethylethylene complex in dichloromethane

• Published in: Chemical physics letters Vol. 679; pp. 158 - 163
• Main Authors: Xu, Long-Kun, Bi, Ting-Jun, Ming, Mei-Jun, Wang, Jing-Bo, Li, Xiang-Yuan
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-07-2017
• Subjects: [formula omitted]-stacked complex; Charge transfer; Nonequilibrium solvation; Vertical excitation energy; Vertical excitation energy; Nonequilibrium solvation; Charge transfer; π-stacked complex
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2017.04.098

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•Charge-transfer electronic excitation is studied based on our modified nonequilibrium solvation model.•Dispersion interaction is corrected by DFT-D3.•The influence of functional choice on calculated vertical excitation energy is examined.•Δr index, charge separation and dipole moments are discussed to identify the charge-transfer metric.
Based on the previous work on nonequilibrium solvation model by the authors, Intermolecular charge-transfer electronic excitation of tetracyanoethylene (TCE)/tetramethylethylene (TME) π-stacked complex in dichloromethane (DCM) has been investigated. For weak interaction correction, dispersion corrected functional DFT-D3 is adopted for geometry optimization. In order to identify the excitation metric, dipole moment components of each Cartesian direction, atomic charge, charge separation and Δr index are analyzed for TCE/TME complex. Calculation shows that the calculated excitation energy is dependent on the functional choice, when conjuncted with suitable time-dependent density functional, the modified nonequilibrium expression gives satisfied results for intermolecular charge-transfer electronic excitation.