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Cover Image, Volume 119, Issue 17
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26023
Subject(s) - cover (algebra) , citation , molecule , inclusion (mineral) , volume (thermodynamics) , chemistry , physics , computer science , library science , mineralogy , thermodynamics , organic chemistry , engineering , mechanical engineering
In e25931, Oscar Ventura and coworkers describe micro‐hydration of 1‐chloro and 2‐chloroethanol. They considered hydration patterns that mimic the interaction of the molecules with small ice clusters since the 2‐chloroethanol is a precursor of vinyl alcohol involved in atmospheric and interstellar reactions. By the explicit inclusion of up to 4 water molecules, the study determined the effect of hydration on the C‐Cl bond length and the IR spectrum of both isomers, finding that water complexation affects differently the C‐Cl bond of the 2 molecules. DOI: 10.1002/qua.25931