摘要
苯乙腈广泛应用于医药、农药、染料、光电材料和喹啉衍生物的合成,在相关领域备受关注.本文采用超声分子束技术获得了苯乙腈的单色共振双光子电离光谱,确定了该分子的激发能为(37646±2)cm^(–1).结合密度泛函理论计算和Franck-Condon模拟,详细分析了测量的振动频率,给出了尽可能准确的光谱归属.理论和实验结果都表明,光谱的低频区域信号强、背景低、分辨率好,而高频范围表现出相反特征.许多谱带被确认,大部分属于芳香环平面内的振动,理论计算表明这与跃迁过程中芳香环的扩张有关.
Phenylacetonitrile(PAN)is widely used in the synthesis of medicines,pesticides,dyes,optoelectronic materials and quinoline derivatives,and has attracted much attention in related fields.In this paper,we report the one-color resonance enhanced two-photon ionization spectra of PAN obtained with ultrasonic molecular beam technique for the first time.The band origin of the S1←S0 electronic transition is determined to be(37646±2)cm^(–1).Density functional theory B3LYP/6-311G++(d,p)and B3LYP/aug-cc-pvtz are used to calculate the structures,energy and vibrational frequencies of the molecule.Based on these calculations Franck-Condon spectral simulations are performed.The measured vibrational frequencies are analyzed in detail.Combined with theoretical calculation,the spectral assignments are given as accurately as possible.Theoretical and experimental results are in good agreement with each other,and show that the spectrum in the low frequency region has a great signal-noise ratio and resolution,while in the high frequency region the spectrum shows opposite characteristics,revealing that the high background in high frequency region originates from dense and weak overtone and combined vibrations.Many spectral bands are found,and most of them may be assigned to the in-plane ring deformation,and theoretical calculations suggest that this is related to the expansion of the aromatic ring during the transition.
作者
王林
李淑贤
李军伟
焦月春
杨勇刚
赵建明
李昌勇
Wang Lin;Li Shu-Xian;Li Jun-Wei;Jiao Yue-Chun;Yang Yong-Gang;Zhao Jian-Ming;Li Chang-Yong(State Key Laboratory of Quantum Optics and Quantum Optics Devices,Institute of Laser Spectroscopy,Shanxi University,Taiyuan 030006,China;Xinfu District Weather Bureau,Xinzhou 034000,China;Collaborative Innovation Center of Extreme Optics,Shanxi University,Taiyuan 030006,China)
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2023年第13期56-63,共8页
Acta Physica Sinica
基金
国家自然科学基金(批准号:61835007,12241408,61575115)
长江学者和创新团队发展计划(批准号:IRT_17R70)
高等学校学科创新引智基地(111计划)(批准号:D18001)
山西省“1331工程”重点学科建设计划经费资助的课题。
作者简介
通信作者:李昌勇,E-mail:lichyong@sxu.edu.cn。
