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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Bibliographic Details
Main Authors:	Juncheng Lei, Silvia Alessandrini, Junhua Chen, Yang Zheng, Lorenzo Spada, Qian Gou, Cristina Puzzarini, Vincenzo Barone
Format:	Article
Language:	English
Published:	MDPI AG 2020-10-01
Series:	Molecules
Subjects:	hydrogen bond quantum chemistry rotational spectroscopy noncovalent interactions substituent effects structure
Online Access:	https://www.mdpi.com/1420-3049/25/21/4899

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