Vibrational spectrum of p-fluoroanisole in the first excited state (S1) and ab initio calculations

Autor:	Yikui Du, Xi-Ling Xu, Zijun Yu, Daoqing Xiao, Zhen Gao, Dan Yu, Cunhao Zhang, Qihe Zhu
Rok vydání:	2008
Předmět:	Chemistry Organic Chemistry Ab initio Overtone band Molecular physics Analytical Chemistry Inorganic Chemistry Molecular geometry Ab initio quantum chemistry methods Excited state Ionization Atomic physics Ground state Spectroscopy
Zdroj:	Journal of Molecular Structure. 882:56-62
ISSN:	0022-2860
DOI:	10.1016/j.molstruc.2007.09.012
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c8171afb9e2068987f50178e4b970f55 https://doi.org/10.1016/j.molstruc.2007.09.012 Zobrazit plný text záznamu Full Text from ScienceDirect