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Ditopic Binding of Alkali Halide Ions to Trimethylboroxine

Author(s): Kyung Hwan Jeong | Seung Koo Shin

Journal: Mass Spectrometry Letters
ISSN 2233-4203

Volume: 1;
Issue: 1;
Start page: 9;
Date: 2010;

Keywords: Ditopic Ion-Pair Binding | Ion-Molecule Association | Trimethylboroxine | Lithium Fluoride

Trimethylboroxine (TMB) is a six-membered ring compound containing Lewis acidic boron and Lewis basic oxygenatoms that can bind halide anion and alkali metal cation, respectively. We employed Fourier transform ion cyclotron resonancespectroscopy to study the gas-phase binding of LiBrLi+ and F−(KF)2 to TMB. TMB forms association complexes with bothLiBrLi+ and F–(KF)2 at room temperature, providing direct evidence for the ditopic binding. Interestingly, the TMB·F−(KF)2anion complex is formed 33 times faster than the TMB·Li+BrLi cation complex. To gain insight into the ditopic binding of an ionpair, we examined the structures and energetics of TMB·Li+, TMB·F–, TMB·LiF (the contact ion pair), and Li+·TMB·F– (the separatedion pair) using Hartree–Fock and density functional theory. Theory suggests that F– binds more strongly to TMB than Li+and the contact ion-pair binding (TMB·LiF) is more stable than the separated ion-pair binding (Li+·TMB·F–).
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