Spectroscopic characterization of radicals formed by hydrogen-atom abstraction from y-valerolactone and y-butyrolactone

被引:0
|
作者
Schneiker, Anita [1 ,2 ]
Gobi, Sandor [1 ]
Keresztes, Barbara [1 ,2 ]
Tarczay, Gyorgy [1 ,3 ]
机构
[1] ELTE Eotv Lorand Univ, Inst Chem, Lab Mol Spect, POB 32, H-1518 Budapest, Hungary
[2] ELTE Eotv Lorand Univ, George Hevesy Doctoral Sch, POB 32, H-1518 Budapest, Hungary
[3] ELTE Eotv Lorand Univ, Ctr Astrophys & Space Sci, POB 32, H-1518 Budapest, Hungary
关键词
GVL; GBL; IR spectroscopy; Radicals; H-atom reactions; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; TRANSFORM INFRARED-SPECTRA; GAMMA-VALEROLACTONE; AB-INITIO; H-ATOM; VIBRATIONAL FREQUENCIES; DENSITY; ENERGY; PHOTOLYSIS;
D O I
10.1016/j.saa.2024.125677
中图分类号
O433 [光谱学];
学科分类号
0703 ; 070302 ;
摘要
y-valerolactone (GVL) and its unmethylated counterpart, y-butyrolactone (GBL), are important compounds with a wide range of potential uses. For example, GVL is proposed as an ideal alternative renewable energy source, while GBL can be utilized as an electrolyte. Understanding the combustion mechanisms of these compounds is crucial for optimizing their use as energy sources and monitoring the products formed during combustion. During pyrolysis, reactions with hydrogen atoms playa key role. Although the reactions of lactones with hydrogen atoms have been studied at higher temperatures using theoretical and computational methods, the spectroscopic data for the radicals produced during these reactions remain incomplete. Such data could, however, be valuable for tracking radical mechanisms. This study investigated these reactions at 3.1 K using the para-H 2 matrix-isolation technique. The conditions provided by this method are particularly well-suited for studying radicals, in contrast to the conditions used in pyrolysis studies. IR spectroscopy was employed to monitor the reactions, enabling us to observe the vibrational spectra of the resulting radicals. These spectroscopic data could offer valuable insights for further exploring the combustion processes of GVL and GBL.
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页数:13
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