NDLI: Computational Studies of Substituted Phenylboronic Acids in Common Electrolyte Solvents

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Computational Studies of Substituted Phenylboronic Acids in Common Electrolyte Solvents

Content Provider	Springer Nature Link
Author	Ramaite, Isaiah D. I. Ree, Teunis
Copyright Year	2017
Abstract	Boronic acids and boronates are known as redox shuttles and film-forming additives. For example, 3,5-bis(trifluoromethyl)phenylboronic acid is reduced at a higher potential than that of PC-solvated $$\hbox {Li}^{+}$$ ion because of its lower LUMO energy level. Theoretical (molecular modelling) studies of the HOMO and LUMO energies of several phenylboronic acids and -boronates showed that the LUMO energies of all boronates were significantly lower than the LUMO energies of the commonly used carbonate electrolytes, both in vacuo and in solution, making them good candidates as electrolyte additives. The preferred conformation in vacuo and in solution of the boronate ester groups was ‘in–out’, with dihedral angles between the aromatic ring and boronate group varying between $$29.5{^{\circ }}$$ and $$33.6{^{\circ }}$$ . In contrast, the preferred conformations of the phenylboronic acids were found to be always coplanar and ‘out–out’, with dihedral angles close to $$0{^{\circ }}$$ . We speculated that back-bonding and intermolecular hydrogen bonding played a role. In this study, therefore, we investigated the role of intermolecular hydrogen bonding and solvation in this phenomenon, using HF and DFT methods.
Starting Page	4227
Ending Page	4238
Page Count	12
File Format	PDF
ISSN	2193567X
Journal	Arabian Journal for Science and Engineering
Volume Number	42
Issue Number	10
e-ISSN	21914281
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2017-05-25
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Batteries Electrolyte additives Interaction energy Intermolecular hydrogen bond LUMO energy Solvation energy Engineering Science, Humanities and Social Sciences, multidisciplinary
Content Type	Text
Resource Type	Article
Subject	Multidisciplinary

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