Ethynyl Substitution Effect on the Electronic Excitation Spectra of Aniline |
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Authors: | WANG Yang ZHAO Zengxia ZHANG Hongxing |
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Institution: | International Joint Research Laboratory of Nano-micro Architecture Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China |
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Abstract: | We made an extended study on the structure and properties of the low-lying electronic states of ethynyl substituted aniline and their cations. We performed these calculations using density functional theory method(B3LYP and CAM-B3LYP DFT) and the complete active space self-consistent field(CASSCF) approach in connection with the aug-cc-pVZ Dunning's basis sets and concerted ANO-L-VDZP basis sets. Our results included their equilibrium geometries, the vertical excitation spectra and the vertical and adiabatic ionization energies. The effect of ethynyl substitution on the electronic structure and the spectroscopy of aniline was probed. |
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Keywords: | Electronic excited state Vibrational spectrum Complete active space self-consistent field(CASSCF) |
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