Study of 3–methyl–1,2,3–butanetricarboxylic acid (MBTCA) degradation using mass spectrometry technique and DFT methods
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https://repod.icm.edu.pl/citation?persistentId=doi:10.18150/YKPDZP
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资源简介：
The energetic stability of the MBTCA anion, a component of biogenic SOA, was investigated using advanced mass spectrometry and DFT modeling. Energetic and reaction studies revealed main degradation pathways: decarboxylation and dehydration. Experimental energies (104–171 kJ/mol) matched theoretical values (107–180 kJ/mol), providing insights into fragmentation conditions and enhancing understanding of SOA chemical aging in the gas phase. The repository contains the original quantum chemical computational files from Gaussian.Please consult the Readme.txt file for additional information.
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RepOD
创建时间：
2025-08-26
