Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds

The Journal of Physical Chemistry. a
Chengxi ZhaoHonglai Liu

Abstract

In this work, halogen bonding interactions in the complexes of two new nitroxide radicals, which contain both a halogen-bond-donor group and an electron-spin-resonance-active radical unit, were investigated using density functional theory calculations. For comparison, the corresponding hydrogen-bonded complexes were also examined. Halogen bonds in these systems are predicted to be linear and much stronger than hydrogen bonds. To further understand the nature of these interactions, many theoretical methods, such as atoms in molecules, noncovalent interaction index, localized orbital locator, energy decomposition analysis, electron density difference, and electron spin densities, were employed. Compared with hydrogen bonds, halogen bonds have more open shell and covalent interaction components. Particularly, the formation of halogen bonds changes the ratio of different conformations, leading to spin density shift on certain atoms. The results reported herein will assist in the design of new functional probes for the detection of halogen bonding.

References

Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 7, 2006·Journal of Molecular Modeling·Mariusz Mitoraj, Artur Michalak
Feb 13, 2008·The Journal of Physical Chemistry. a·Artur MichalakTom Ziegler
Apr 17, 2010·Journal of the American Chemical Society·Erin R JohnsonWeitao Yang
Aug 2, 2011·The Journal of Physical Chemistry. a·Ignacy CukrowskiMonika Srebro
Dec 14, 2011·Journal of Computational Chemistry·Tian Lu, Feiwu Chen
Dec 19, 2012·Nature Chemistry·Lorenzo MeazzaJonathan W Steed
Apr 14, 2009·Journal of Chemical Theory and Computation·Mariusz P MitorajTom Ziegler
Jan 27, 2016·Chemical Reviews·Gabriella CavalloGiancarlo Terraneo
Jul 22, 2016·Journal of the American Chemical Society·Qing HeJonathan L Sessler
Oct 22, 2016·Chemistry : a European Journal·Lorenzo GualandiMarco Lucarini
Jan 11, 2018·The Journal of Physical Chemistry. a·Goar Sánchez-Sanz, Cristina Trujillo

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Citations

Sep 27, 2019·International Journal of Molecular Sciences·Maria Cristina ButaGabriela Ionita
Jul 13, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Wenbo DongSteve Scheiner
Sep 21, 2019·Physical Chemistry Chemical Physics : PCCP·Yunxiang LuHonglai Liu
May 27, 2020·Journal of Chemical Information and Modeling·Zhengdan ZhuWeiliang Zhu

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