Tuning receptors for the encapsulation of beryllium2+

David J. Nixon; Lakshika C. Perera; Tyson N. Dais; Penelope J. Brothers; William Henderson; Paul G. Plieger

doi:10.1039/C9CP04043A

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Tuning receptors for the encapsulation of beryllium²⁺†

David J. Nixon,^a Lakshika C. Perera,^b Tyson N. Dais,

^a Penelope J. Brothers,

^b William Henderson

^c and Paul G. Plieger

*^a

Author affiliations

* Corresponding authors

^a School of Fundamental Sciences, Massey University, Private Bag 11 222, Palmerston North, New Zealand
E-mail: p.g.plieger@massey.ac.nz

^b School of Chemical Sciences, The University of Auckland, Private Bag 92019, Auckland, New Zealand

^c Faculty of Science and Engineering, University of Waikato, Private Bag 3105, Hamilton, New Zealand

Abstract

Two series of tetradentate tripodal di-pyridine-based receptors designed to bind Be²⁺ cations have been studied in the aqueous phase at the B3LYP/6-311++G(d,p) computational level. The first series comprise simple tetrahedral receptors; the second series incorporates additional scaffolding groups capable of second sphere hydrogen-bonding in order to more finely tune the binding strength towards the Be²⁺ cation. Out of the five ligand candidates, one containing a tri-pyridyl N-donor along with a phenolato O-donor (L1) exhibited a significant improvement in binding energy stabilisation (47.8 kJ mol⁻¹) towards the Be²⁺ cation in the presence of second-sphere H-bonding interactions.

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Article information

DOI: https://doi.org/10.1039/C9CP04043A
Article type: Paper
Submitted: 19 Jul 2019
Accepted: 22 Aug 2019
First published: 23 Aug 2019

Download Citation

Phys. Chem. Chem. Phys., 2019,21, 19660-19666

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Tuning receptors for the encapsulation of beryllium²⁺

D. J. Nixon, L. C. Perera, T. N. Dais, P. J. Brothers, W. Henderson and P. G. Plieger, Phys. Chem. Chem. Phys., 2019, 21, 19660 DOI: 10.1039/C9CP04043A

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