2021
DOI: 10.1039/d1ce00355k
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A quantum crystallographic approach to short hydrogen bonds

Abstract: Mapped electron density and ab initio modelling reveal how H-atom position and molecular environment tune short hydrogen bond characteristics and properties.

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Cited by 14 publications
(11 citation statements)
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References 85 publications
(129 reference statements)
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“…At a high temperature, the electron density in the H1O position corresponding to the cocrystal of LUNNAJ is 1.38× higher than in the H1N position (corresponding to the salt), whereas at 100 K, the R OF value is slightly less than 1. These results thus confirm the temperature-induced hydrogen atom shift from the nitrogen atom to the oxygen atom in a gradual trend (salt–cocrystal continuum) . The R OF values of SEDJUI and AJAKEB also increase with increasing temperature, but they are higher than 2 in the whole temperature range, indicating a higher proportion of the cocrystal form.…”
Section: Resultssupporting
confidence: 77%
See 1 more Smart Citation
“…At a high temperature, the electron density in the H1O position corresponding to the cocrystal of LUNNAJ is 1.38× higher than in the H1N position (corresponding to the salt), whereas at 100 K, the R OF value is slightly less than 1. These results thus confirm the temperature-induced hydrogen atom shift from the nitrogen atom to the oxygen atom in a gradual trend (salt–cocrystal continuum) . The R OF values of SEDJUI and AJAKEB also increase with increasing temperature, but they are higher than 2 in the whole temperature range, indicating a higher proportion of the cocrystal form.…”
Section: Resultssupporting
confidence: 77%
“…These results thus confirm the temperature-induced hydrogen atom shift from the nitrogen atom to the oxygen atom in a gradual trend (salt−cocrystal continuum). 43 The R OF values of SEDJUI and AJAKEB also increase with increasing temperature, but they are higher than 2 in the whole temperature range, indicating a higher proportion of the cocrystal form. Furthermore, we selected the SEDJUI system for variable temperature diffuse reflectance measurements because we expected significant absorbance changes of the phenolic component upon protonation/deprotonation during the cocrystal/salt transformation.…”
Section: ■ Results and Discussionmentioning
confidence: 93%
“…Systems in which the donor–acceptor distance is short (up to ∼2.6 Å) allow strong potential well overlap, resulting in a low barrier or even a single well without any barrier . Often referred to as short hydrogen bonds (SHBs) or SSHBs, their classification into salts and cocrystals is not clear-cut when the barrier is so low that the protons are able to populate a continuum of positions and with a distribution that responds to temperature variations. ,,, In line with this, XPS distinguished a quasi-centered population of hydrogens in a low-barrier SHB between an oxygen donor and a nitrogen acceptor unequivocally . Compared to the N 1s emission from protonated and hydrogen-bonded functional groups, broadening of the N 1s emission line reflected the dynamic disorder in the quasi-single potential well, and the N 1s emission line centroid was at an intermediate BE, neither characteristic for protonation nor for a hydrogen bond …”
Section: Introductionmentioning
confidence: 94%
“… 32 Such refined structural information is useful for investigating thermodynamical properties of the crystal 33 as well as intermolecular interactions. 34 In this study, the crystal structures of both 2-BG and 2-BM have been established by X-ray crystallography using HAR to obtain models of improved quality when compared to the classical IAM approach. We described their supramolecular architecture focusing on analysis of the H-bond network.…”
Section: Introductionmentioning
confidence: 99%