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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Polarized Infrared Absorption Spectra of Matrix-Isolated Allyl Radicals
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Polarized Infrared Absorption Spectra of Matrix-Isolated Allyl Radicals

机译：基质隔离的烯丙基自由基的偏振红外吸收光谱

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摘要

We have measured the polarized infrared absorption spectrum of the allyl radical, CH_2CHCH_2 (X) ~2A_2, in an argon matrix at 10 K. The experimental CH_2CHCH_2 frequencies (cm~(-1)) and polarizations follow: a_1 modes, 3109, 3052, 3027, 1478, and 1242; b_` modes, 983, 801, and 510; b_2 modes, 3107, 3020, 1464, 1390, and 1182. Two modes (v_6 and v_18) are very weak and could not be detected; the lowest frequency a_1 mode (the H_2-CH-CH_2 bending mode v_7) is estimated to be beyond the wavelength range of our MCT infrared detector. Infrared absorption spectra of two deuterated isotopomers, CH_2CDCH_2 and CD_2CDCD_2, were recorded in order to compare experimental frequency thifts with calculated [UB3LYP/6-311-G(d,p)] harmonic frequencies. Linear dichroism spectra were measured with photooriented samples in order to establish experimental polarizations of most vibrational bands. True gas-phase vibrational frequencies were estimated by considering the gas-to-matrix shifts and matrix inhomogeneous line broadening. The allyl radical matrix frequencies listed above are within (+-) 1% of the gas-phase vibrational frequencies. A final experimental set of all the vibrational frequencies for the allyl radical are recommended.
机译：我们在10 K的氩气矩阵中测量了烯丙基CH_2CHCH_2（X）〜2A_2的偏振红外吸收光谱。实验的CH_2CHCH_2频率（cm〜（-1））和极化遵循：a_1模式，3109、3052 ，3027、1478和1242; b_`模式，983、801和510; b_2模式3107、3020、1464、1390和1182。两种模式（v_6和v_18）非常弱，无法检测到;最低频率a_1模式（H_2-CH-CH_2弯曲模式v_7）估计超出了我们的MCT红外探测器的波长范围。记录了两个氘代异构体CH_2CDCH_2和CD_2CDCD_2的红外吸收光谱，以比较实验频率节拍与计算出的[UB3LYP / 6-311-G（d，p）]谐波频率。线性二向色光谱用光取向样品测量，以建立大多数振动带的实验极化。真实的气相振动频率是通过考虑气体到基质的位移和基质不均匀的线展宽来估算的。上面列出的烯丙基自由基频率在气相振动频率的（±）1％以内。建议对烯丙基自由基的所有振动频率进行最终实验。

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