Structures and Properties of trans-1,3,3,3-Tetrafluoro- propene (HFO-1234ze) and 2,3,3,3-Tetrafluoropropene (HFO-1234yf) Refrigerants.,ChemistryOpen

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Structures and Properties of trans-1,3,3,3-Tetrafluoro- propene (HFO-1234ze) and 2,3,3,3-Tetrafluoropropene (HFO-1234yf) Refrigerants.
ChemistryOpen ( IF 2.5 ) Pub Date : 2020-09-03 , DOI: 10.1002/open.202000172
Jan Schwabedissen ₁ , Timo Glodde ₁ , Yury V Vishnevskiy ₁ , Hans-Georg Stammler ₁ , Lukas Flierl ₂ , Andreas J Kornath ₂ , Norbert W Mitzel ₁

Affiliation

The refrigerant trans‐1,3,3,3‐tetrafluoropropene (HFO‐1234ze) is used as a replacement for former cooling agents that have been phased‐out due to their global warming potential or ozone depleting potential. Although it is used on a large scale, only a few vibrational data and no structural data of HFO‐1234ze are known. We report structure determinations based on low‐temperature single‐crystal X‐ray diffraction data as well as gas‐phase diffraction data of HFO‐1234ze and HFO‐1234yf (2,3,3,3‐tetrafluoropropene). Furthermore, vibrational spectra of HFO‐1234ze in all phases are described. The results are discussed together with quantum‐chemical calculations on the PBE0/cc‐pVTZ level of theory. Combustion experiments of HFO‐1234ze show carbonyl difluoride, carbon dioxide and hydrogen fluoride to be the main combustion products.

中文翻译：

反式 1,3,3,3-四氟丙烯 (HFO-1234ze) 和 2,3,3,3-四氟丙烯 (HFO-1234yf) 制冷剂的结构和性能。

制冷剂反式1,3,3,3-四氟丙烯 (HFO-1234ze) 用作以前的冷却剂的替代品，这些冷却剂由于其全球变暖潜力或臭氧消耗潜力而已被逐步淘汰。尽管它已被大规模使用，但我们只知道 HFO-1234ze 的一些振动数据，并且没有结构数据。我们报告了基于 HFO-1234ze 和 HFO-1234yf（2,3,3,3-四氟丙烯）的低温单晶 X 射线衍射数据以及气相衍射数据的结构测定。此外，描述了 HFO-1234ze 在所有相中的振动光谱。结果与 PBE0/cc-pVTZ 理论水平上的量子化学计算一起进行了讨论。 HFO-1234ze 的燃烧实验表明，二氟化碳、二氧化碳和氟化氢是主要燃烧产物。

更新日期：2020-09-03

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