Vibrational Spectrum ofo-Dimethoxybenzene in the S1 and D0 States

Autor:	Jian-Han Huang, Wen-Bi Zeng, Kelong Huang
Rok vydání:	2008
Předmět:	chemistry.chemical_compound Molecular geometry chemistry Ionization Physics::Atomic and Molecular Clusters Ab initio Substituent Density functional theory General Chemistry Atomic physics Ionization energy Conformational isomerism Spectral line
Zdroj:	Chinese Journal of Chemistry. 26:51-54
ISSN:	1614-7065 1001-604X
DOI:	10.1002/cjoc.200890037
Popis:	The optimized molecular geometries of o-dimethoxybenzene (ODMB) in the S0 state were predicted by ab initio and density functional theory calculations. Its vibrational spectra in the S1 and D0 states were studied by one color resonant two photon ionization (1C-R2PI) and mass analyzed threshold ionization (MATI) experiments. The results indicated that trans rotamer was most stable. Only one rotamer of ODMB was detected by the 1C-R2PI spectra, and its band origin was (35750±2) cm−1, its ionization energy was (61617±5) cm−1. Most of the observed vibrations in the D0 state resulted from the in-plane ring and substituent sensitive modes.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::181c7c2fd14e4a07d316449564eaa651 https://doi.org/10.1002/cjoc.200890037 Zobrazit plný text záznamu Plný text