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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Isoprene-Derived Organosulfates: Vibrational Mode Analysis by Raman Spectroscopy, Acidity-Dependent Spectral Modes, and Observation in Individual Atmospheric Particles
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Isoprene-Derived Organosulfates: Vibrational Mode Analysis by Raman Spectroscopy, Acidity-Dependent Spectral Modes, and Observation in Individual Atmospheric Particles

机译：异戊二烯衍生的有机硫酸盐：通过拉曼光谱，依赖于依赖性光谱模式和单个大气颗粒的观察振动模式分析

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摘要

Isoprene, the most abundant biogenic volatile organic compound (BVOC) in the atmosphere, and its low-volatility oxidation products lead to secondary organic aerosol (SOA) formation. Isoprene-derived organosulfates formed from reactions of isoprene oxidation products with sulfate in the particle phase are a significant component of SOA and can hydrolyze forming polyols. Despite characterization by Mass spectrometry, their basic structural and spectroscopic properties remain poorly understood. Herein, Raman microspectroscopy and density functional theory (DFT) calculations (CAM-B3LYP level of theory) were combined to analyze the vibrational modes of key organosulfates, 3-methyltetrol sulfate esters (rac&nic mixture of two isomers), and racemic 2-methylglyceric acid sulfate ester, and hydrolysis products, 2-methyltetrols, and 2-methylglyceric acid. Two intense vibrational modes were identified, v(RO-SO3) (846 +/- 4 cm(-1)) and v(s)(SO3) (1065 +/- 2 cm-(1)), along with a lower intensity delta(SO3) mode (586 +/- 2 cm(-1)). For 2-methylglyceric acid and its sulfate esters, deprotonation of the carboxylic acid at pH values above the pg a decreased the carbonyl stretch frequency (1724 cm(-1)), while carboxylate modes grew in for v(s)(COO-) and v(a)(COO-) at 1413 and 1594 cm-(1)(,) respectively. The v(RO-SO3) and v(s) (SO3) modes were observed in individual atmospheric particles and can be used in future studies of complex SOA mixtures to distinguish organosulfates from inorganic sulfate or hydrolysis products.
机译：异戊二烯，大气中最丰富的生物挥发性有机化合物（BVOC）及其低挥发性氧化产物导致二次有机气溶胶（SOA）形成。由颗粒相中硫酸盐的异戊二烯氧化产物反应形成的异戊二烯衍生的有机盐是SOA的显着成分，可以水解形成多元醇。尽管质谱仪表征，其基本结构和光谱性质仍然明白很差。在此，组合拉曼微穴位和密度泛函（DFT）计算（理论的CAM-B3LYP水平）以分析关键有机盐，3-甲基四硫酸酯酯（两种异构体的RAC＆NIC混合物）的振动模式，以及外消旋2-甲基甘露酸硫酸酯酯，水解产物，2-甲基四烯醇和2-甲基甘油。鉴定了两个强烈的振动模式，V（RO-SO3）（846 +/- 4cm（-1））和v（SO 3）（1065 +/- 2cm-（1）），以及较低强度Δ（SO 3）模​​式（586 +/- 2 cm（-1））。对于2-甲基甘氨酸和其硫酸盐酯，羧酸在pG值上的去质子化下降A降低了羰基拉伸频率（1724cm（-1）），而羧酸盐模式为V（COO-）和1413和1594cm-（1）（）分别在1413和1594cm-（）处的v（a）（coo-）。在单独的大气颗粒中观察到V（RO-SO3）和V（SO 3）模​​式，可用于复合SOA混合物的未来研究，以区分来自无机硫酸盐或水解产物的有机硫酸盐。

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