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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Impact of Extended pi Conjugation on Methyl Rotor-Induced IVR in Aromatic Molecules
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Impact of Extended pi Conjugation on Methyl Rotor-Induced IVR in Aromatic Molecules

机译：π扩展共轭对芳族分子中甲基转子诱导的IVR的影响

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Laser-induced fluorescence excitation and resolved fluorescence spectra following excitations of the single vibronic levels(SVL)of p-vinyltoluene(p-VT)and p-vinylfluorobenzene(p-VFB)have been measured in a seeded supersonic free-jet expansion.A complete vibronic assignment of the fluorescence spectrum measured following excitation of the 0_0~0-band of p-VT has been presented.Normal vibrational modes in the S_0 and S_1 states of the molecule have been calculated by CASSCF method,and the correlation between the two set of modes is made by expressing the excited-state normal modes in terms of those of the ground state.The calculations predict that in the excited state methyl and vinyl torsional motions of p-VT are extensively mixed with many of the out-of-plane modes of the aromatic ring.Our resolved fluorescence spectral data measured following SVL excitations essentially agree with such predictions.In the excited state,the molecule exhibits a dramatically low threshold for the rotor-induced IVR in a supersonic jet expansion.Several mechanisms have been discussed to explain the phenomenon.
机译：在种子超音速自由射流扩展中，测量了对乙烯基乙烯基甲苯（p-VT）和对乙烯基氟苯（p-VFB）的单个振动水平（SVL）激发后的激光诱导的荧光激发和分辨的荧光光谱。给出了在p-VT的0_0〜0谱带激发后测得的荧光光谱的完整振动分配。通过CASSCF方法计算了分子在S_0和S_1状态下的正常振动模式，并且两者之间的相关性通过用基态表示激振态的正常模态来形成一组模态。计算结果预测，在激发态下，p-VT的甲基和乙烯基扭转运动会与许多不饱和态广泛混合。在SVL激发后测得的我们分辨的荧光光谱数据基本上与这种预测相符。在激发态下，分子对转子-ind分子显示出极低的阈值在超音速射流膨胀中引起了IVR。已经讨论了几种机制来解释该现象。

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