Vibrational spectrum of p-fluoroanisole in the first excited state (S 1) and ab initio calculations

• Published in: Journal of molecular structure Vol. 882; no. 1; pp. 56 - 62
• Main Authors: Xiao, Daoqing, Yu, Dan, Xu, Xiling, Yu, Zijun, Du, Yikui, Gao, Zhen, Zhu, Qihe, Zhang, Cunhao
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 30.06.2008
• Subjects: Ab initio; Band origin; p-Fluoroanisole; R2PI; Zero point level (ZPL) energy; Band origin; Ab initio; Zero point level (ZPL) energy; p-Fluoroanisole; R2PI
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2007.09.012

The vibronic structure of p-fluoroanisole in the first excited state (S 1) has been investigated with mass selected resonance-enhanced two photon ionization spectroscopy. The band origin of S 1 ← S 0 transition of p-fluoroanisole is measured to be 35149 cm −1, which is red-shifted by 1234 cm −1 with respect to that of anisole. Combining with the ab initio calculations, the measured frequencies 397, 487, 559, 840 and 1150 cm −1 in the S 1 state are assigned as the in-plane ring vibrational mode 9 b, 6 a, 6 b, 1 and 9 a, respectively. The optimized molecular geometries and vibrational frequencies of p-fluoroanisole in the ground state (S 0) and cation ground state (D 0) are also achieved from DFT calculations.