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Resonance-enhanced two-photon ionization spectroscopy and theoretical calculations of 3,5-difluoroanisole and its Ar-containing complex.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (2012-08-07)
Lijuan Zhang, Changwu Dong, Min Cheng, Lili Hu, Yikui Du, Qihe Zhu, Cunhao Zhang
ABSTRACT

The structure and vibrations of 3,5-difluoroanisole (3,5-DFA) in the first electronically excited (S(1)) state were studied by mass-analyzed resonant two-photon ionization (R2PI) technique as well as the quantum chemical calculations. The ab initio and density functional theory (DFT) calculations reveal that only one structure is stable for each of the S(0), S(1), and D(0) states. In the one color R2PI spectrum, the band origin of the S(1)←S(0) electronic transition (0(0) band) of 3,5-DFA is found to be 37,595±3 cm(-1). In the S(1) state, most of the bands observed are related to the in-plane ring deformation and out-of-plane bending vibrations. The adiabatic ionization energy (IE) of 3,5-DFA is determined to be 70,096±15 cm(-1) by the two color R2PI technique, in agreement with the values predicted by the DFT approaches. The dihalogen-substitution effects on the molecular structure, vibrational frequencies, and electronic transition and ionization energies were discussed in detail. The van der Waals complex of 3,5-DFA with argon (3,5-DFA···Ar) was also observed and studied. The 0(0) band of 3,5-DFA···Ar complex is red-shifted by about 9 cm(-1) with respect to that of 3,5-DFA. Both the experimental data and the calculated results indicate that the formation of 3,5-DFA···Ar complex gives only a weak influence on the properties of 3,5-DFA moiety.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
Anisole, ReagentPlus®, 99%
Supelco
Anisole, Pharmaceutical Secondary Standard; Certified Reference Material
Sigma-Aldrich
Anisole, anhydrous, 99.7%
Sigma-Aldrich
Anisole, ≥99%, FCC, FG
Supelco
Anisole, analytical standard