当前位置: X-MOL 学术Int. J. Chem. Kinet. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Ethyl lactate: a sinister molecule exhibiting high chemical diversity with potential as a “green” solvent
International Journal of Chemical Kinetics ( IF 1.5 ) Pub Date : 2020-11-30 , DOI: 10.1002/kin.21456
Judith Würmel 1 , Kieran P. Somers 2 , John M. Simmie 2
Affiliation  

A comprehensive study of the properties and reactivity of ethyl(S)‐lactate has been conducted. The conformational landscape, the enthalpy of formation of the ground state, urn:x-wiley:05388066:media:kin21456:kin21456-math-0001 kJ mol−1, the thermochemistry (entropy, specific heat, enthalpy function), adiabatic ionization energy, and the single bond dissociation energies are also mapped out. Unimolecular elimination reactions leading to water and ethyl acrylate or ethene and lactic acid proceed with barriers in excess of 250 kJ mol−1—with the latter always dominant. The chemical kinetics of the abstraction of H‐atoms from primary, secondary, tertiary, and alcoholic sites by the radicals H and urn:x-wiley:05388066:media:kin21456:kin21456-math-0002 are calculated as well as the kinetics of addition reactions to the carbonyl bond.

中文翻译:

乳酸乙酯:具有高化学多样性的危险分子,具有作为“绿色”溶剂的潜力

的属性和乙基(的反应性的全面研究小号) -乳已经进行。还绘制出构象图,基态形成的焓,缸:x-wiley:05388066:media:kin21456:kin21456-math-0001 kJ mol -1,热化学性质(熵,比热,焓函数),绝热电离能和单键解离能。导致水和丙烯酸乙酯或乙烯和乳酸的单分子消除反应进行的阻隔超过250 kJ mol -1-后者始终占主导地位。H 和H 从伯,仲,叔和醇位提取H原子的化学动力学ur:x-wiley:05388066:media:kin21456:kin21456-math-0002 计算出碳原子数以及羰基键加成反应的动力学。
更新日期:2021-01-27
down
wechat
bug