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- W2771315269 endingPage "315" @default.
- W2771315269 startingPage "303" @default.
- W2771315269 abstract "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 (racemic 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, ν(RO-SO3) (846 ± 4 cm-1) and νs(SO3) (1065 ± 2 cm-1), along with a lower intensity δ(SO3) mode (586 ± 2 cm-1). For 2-methylglyceric acid and its sulfate esters, deprotonation of the carboxylic acid at pH values above the pKa decreased the carbonyl stretch frequency (1724 cm-1), while carboxylate modes grew in for νs(COO-) and νa(COO-) at 1413 and 1594 cm-1, respectively. The ν(RO-SO3) and νs(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." @default.
- W2771315269 created "2017-12-22" @default.
- W2771315269 creator A5000294065 @default.
- W2771315269 creator A5005326229 @default.
- W2771315269 creator A5015354504 @default.
- W2771315269 creator A5019859878 @default.
- W2771315269 creator A5045569805 @default.
- W2771315269 creator A5090961950 @default.
- W2771315269 date "2017-12-27" @default.
- W2771315269 modified "2023-10-17" @default.
- W2771315269 title "Isoprene-Derived Organosulfates: Vibrational Mode Analysis by Raman Spectroscopy, Acidity-Dependent Spectral Modes, and Observation in Individual Atmospheric Particles" @default.
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