کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5160245 1501671 2017 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structure and vibrations of 2-fluoro-N-methylaniline in the S0, S1 and D0 states: REMPI and MATI spectroscopy and theoretical calculations
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Structure and vibrations of 2-fluoro-N-methylaniline in the S0, S1 and D0 states: REMPI and MATI spectroscopy and theoretical calculations
چکیده انگلیسی
Theoretical calculations predicted that there are only two stable conformers, trans and cis, for 2-fluoro-N-methylaniline (2FNMA) in the S0, S1 and D0 states. Compared to the cis conformer, the trans one is more stable, and has a population more than 99% at room temperature. The optimized molecular skeleton of trans and cis 2FNMA are both non-planar in the S0 state, but planar in the S1 and D0 states. The one-dimensional potential energy surface of 2FNMA in the S0 state is obtained. The Resonance-enhanced two-photon ionization (R2PI) and Mass-analyzed threshold ionization (MATI) spectra of trans 2FNMA are obtained. The first electronic excitation energy (E1) and the adiabatic ionization energy (IE) of trans 2FNMA are determined. The substitution effect on the molecular structures, transition energies and vibrations of 2FNMA are discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1146, 15 October 2017, Pages 138-145
نویسندگان
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