不同环境对二苯甲酮单重态和三重态结构及性质的影响

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Abstract Objective: To study the structural and spectroscopic properties of singlet and triplet states of benzophenone in vacuum phase and solvent environments (cyclohexane, chloroform, ether, ethanol). Methods: The geometry configuration, electronic structure, ultraviolet and infrared spectroscopy of benzophenone were calculated by density functional theory (DFT) and time-dependent density functional (TD-DFT) methods with CAM-B3LYP function and 6-311++G(d, p) basis set. The solvent effects were dealt with the polarizable continuum model. Results: The singlet and triplet states of benzophenone were non-planar symmetry. The UV-vis spectra of singlet state showed two obvious absorption peaks. The maximum absorption wavelength underwent a red-shift with the increasing solvent polarity. There were three absorption peaks in triplet state and their intensities were weakened as compared with the singlet state. The C=O stretching frequency of infrared spectroscopy was shifted to the lower wave numbers in singlet state with increasing polarity while disappeared in singlet state. A new C-H bending mode and a combination of modes implying C-C and C-O stretching vibration were appeared in triplet state. Conclusion: The C=O stretching frequency and the maximum absorption wavelength are sensitive to the solvent polarity and show a red-shift with increasing solvent polarity. However, there is no striking difference between vacuum phase and solvent environments in IR absorption peaks of triplet state as well as geometry configuration.

Key words： benzophenone density functional theory ultraviolet-visible spectroscopy infrared spectroscopy

Received: 05 December 2016

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	Articles by authors
	LI Huidan
	XU Jiazhen
	MOU Yongxiao
	WANG Chaojie

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https://xb.wmu.edu.cn/EN/ OR https://xb.wmu.edu.cn/EN/Y2017/V47/I6/406

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