Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex

Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex

The most stable isomer of the 1:1 complex formed by 2,2,2-trifluoroacetophenone and water has been characterized by combining rotational spectroscopy in supersonic expansion and state-of-the-art quantum-chemical computations. In the observed isomer, water plays the double role of proton donor and ac...

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Những tác giả chính: Juncheng Lei, Silvia Alessandrini, Junhua Chen, Yang Zheng, Lorenzo Spada, Qian Gou, Cristina Puzzarini, Vincenzo Barone
Định dạng: Bài viết
Ngôn ngữ:English
Được phát hành: MDPI AG 2020-10-01
Loạt:Molecules
Những chủ đề:
hydrogen bond
quantum chemistry
rotational spectroscopy
noncovalent interactions
substituent effects
structure
Truy cập trực tuyến:https://www.mdpi.com/1420-3049/25/21/4899

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https://www.mdpi.com/1420-3049/25/21/4899

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