Tuning proton behavior in a ternary molecular complex

Lynne H Thomas; Nicholas Blagden; Matthias J Gutmann; Andras A Kallay; Andrew Parkin; Colin C Seaton; Chick C Wilson

doi:10.1021/cg100315u

Tuning proton behavior in a ternary molecular complex

Lynne H Thomas, Nicholas Blagden, Matthias J Gutmann, Andras A Kallay, Andrew Parkin, Colin C Seaton, Chick C Wilson

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

30 Citations (SciVal)

Abstract

The multicomponent ternary complex of 4-dimethylaminobenzoic acid (4-DABA), 3,5-dinitrobenzoic acid (3,5-DNBA), and 4,4′-bipyridine (BIPY) has been studied by variable temperature X-ray and neutron diffraction. Proton disorder is observed within the 4-DABA homodimers present and quantitatively evaluated from neutron data. The effect of the crystal environment and in particular the pyramidalization of the nitrogen atom within the 4-DABA molecule and the consequential effect on the presence of hydrogen atom disorder are discussed with reference to the previously determined pure 4-DABA structure and the binary cocrystal with 3,5-DNBA.

Original language	English
Pages (from-to)	2770-2774
Number of pages	5
Journal	Crystal Growth and Design
Volume	10
Issue number	6
DOIs	https://doi.org/10.1021/cg100315u
Publication status	Published - 2010

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10.1021/cg100315u

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title = "Tuning proton behavior in a ternary molecular complex",

abstract = "The multicomponent ternary complex of 4-dimethylaminobenzoic acid (4-DABA), 3,5-dinitrobenzoic acid (3,5-DNBA), and 4,4′-bipyridine (BIPY) has been studied by variable temperature X-ray and neutron diffraction. Proton disorder is observed within the 4-DABA homodimers present and quantitatively evaluated from neutron data. The effect of the crystal environment and in particular the pyramidalization of the nitrogen atom within the 4-DABA molecule and the consequential effect on the presence of hydrogen atom disorder are discussed with reference to the previously determined pure 4-DABA structure and the binary cocrystal with 3,5-DNBA.",

author = "Thomas, {Lynne H} and Nicholas Blagden and Gutmann, {Matthias J} and Kallay, {Andras A} and Andrew Parkin and Seaton, {Colin C} and Wilson, {Chick C}",

year = "2010",

doi = "10.1021/cg100315u",

language = "English",

volume = "10",

pages = "2770--2774",

journal = "Crystal Growth and Design",

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T1 - Tuning proton behavior in a ternary molecular complex

AU - Thomas, Lynne H

AU - Blagden, Nicholas

AU - Gutmann, Matthias J

AU - Kallay, Andras A

AU - Parkin, Andrew

AU - Seaton, Colin C

AU - Wilson, Chick C

PY - 2010

Y1 - 2010

N2 - The multicomponent ternary complex of 4-dimethylaminobenzoic acid (4-DABA), 3,5-dinitrobenzoic acid (3,5-DNBA), and 4,4′-bipyridine (BIPY) has been studied by variable temperature X-ray and neutron diffraction. Proton disorder is observed within the 4-DABA homodimers present and quantitatively evaluated from neutron data. The effect of the crystal environment and in particular the pyramidalization of the nitrogen atom within the 4-DABA molecule and the consequential effect on the presence of hydrogen atom disorder are discussed with reference to the previously determined pure 4-DABA structure and the binary cocrystal with 3,5-DNBA.

AB - The multicomponent ternary complex of 4-dimethylaminobenzoic acid (4-DABA), 3,5-dinitrobenzoic acid (3,5-DNBA), and 4,4′-bipyridine (BIPY) has been studied by variable temperature X-ray and neutron diffraction. Proton disorder is observed within the 4-DABA homodimers present and quantitatively evaluated from neutron data. The effect of the crystal environment and in particular the pyramidalization of the nitrogen atom within the 4-DABA molecule and the consequential effect on the presence of hydrogen atom disorder are discussed with reference to the previously determined pure 4-DABA structure and the binary cocrystal with 3,5-DNBA.

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U2 - 10.1021/cg100315u

DO - 10.1021/cg100315u

M3 - Article

SN - 1528-7483

VL - 10

SP - 2770

EP - 2774

JO - Crystal Growth and Design

JF - Crystal Growth and Design

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ER -

Tuning proton behavior in a ternary molecular complex

Abstract

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