Characterisation of isothiocyanic acid, HNCS, in the solid state: trapped by hydrogen bonding

The structural characterisation of [Ph4P][NCS]·HNCS is reported and structurally characterised. DFT calculations and spectroscopy show a strong hydrogen bond (image courtesy of ESO).

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On hydrogen bonding in 1,6-anhydro-β-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT study

Acta Crystallographica Section B Structural Science ◽

10.1107/s010876810602489x ◽

2006 ◽

Vol 62 (5) ◽

pp. 912-918 ◽

Cited By ~ 19

Author(s):

Ľubomír Smrčok ◽

Mariana Sládkovičová ◽

Vratislav Langer ◽

Chick C. Wilson ◽

Miroslav Koóš

Keyword(s):

Hydrogen Bond ◽

Hydrogen Bonding ◽

Solid State ◽

Hydrogen Bonds ◽

Neutron Diffraction ◽

Dft Calculations ◽

Diffraction Data ◽

Neutron Diffraction Study ◽

Single Crystal Diffraction ◽

X Ray

The geometry of hydrogen bonds in 1,6-anhydro-β-D-glucopyranose (levoglucosan) is accurately determined by refinement of time-of-flight neutron single-crystal diffraction data. Molecules of levoglucosan are held together by a hydrogen-bond array formed by a combination of strong O—H...O and supporting weaker C—H...O bonds. These are fully and accurately detailed by the neutron diffraction study. The strong hydrogen bonds link molecules in finite chains, with hydroxyl O atoms acting as both donors and acceptors of hydroxyl H atoms. A comparison of molecular and solid-state DFT calculations predicts red shifts of O—H and associated blue shifts of C—H stretching frequencies due to the formation of hydrogen bonds in this system.

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Solid-state structure and electronic states of hydrogen-bonded dimer of pyridyl-substituted tetrathiafulvalene salted with PF6−

RSC Advances ◽

10.1039/c6ra27814k ◽

2017 ◽

Vol 7 (11) ◽

pp. 6236-6241 ◽

Cited By ~ 2

Author(s):

Tomoaki Kanetou ◽

Ryo Tsunashima ◽

Norihisa Hoshino ◽

Tomoyuki Akutagawa

Keyword(s):

Hydrogen Bond ◽

Hydrogen Bonding ◽

Dipole Moment ◽

Solid State ◽

Electric Dipole Moment ◽

Electric Dipole ◽

Electronic States ◽

Electronic Systems ◽

State Structure ◽

Solid State Structure

Our results clarified uniqueness in hydrogen bonding TTFPy dimer in which proton in hydrogen bond was thermally fluctuated. In addition, the fluctuation was coupled with π-electronic systems of TTF moiety where electric dipole moment was amplified.

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Intermolecular Non-Covalent Carbon-Bonding Interactions with Methyl Groups: A CSD, PDB and DFT Study

Molecules ◽

10.3390/molecules24183370 ◽

2019 ◽

Vol 24 (18) ◽

pp. 3370 ◽

Cited By ~ 13

Author(s):

Tiddo J. Mooibroek

Keyword(s):

Hydrogen Bonding ◽

Solid State ◽

Dft Calculations ◽

Interaction Energy ◽

Weak Interaction ◽

Systematic Evaluation ◽

Methyl Groups ◽

Interaction Energies ◽

Hydrogen Bonding Interactions ◽

Carbon Bonding

A systematic evaluation of the CSD and the PDB in conjunction with DFT calculations reveal that non-covalent Carbon-bonding interactions with X–CH3 can be weakly directional in the solid state (P ≤ 1.5) when X = N or O. This is comparable to very weak CH hydrogen bonding interactions and is in line with the weak interaction energies calculated (≤ –1.5 kcal·mol−1) of typical charge neutral adducts such as [Me3N-CH3···OH2] (2a). The interaction energy is enhanced to ≤–5 kcal·mol−1 when X is more electron withdrawing such as in [O2N-CH3··O=Cdme] (20b) and to ≤18 kcal·mol−1 in cationic species like [Me3O+-CH3···OH2]+ (8a).

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σ-Hole halogen bonding interactions in a mixed valence cobalt(iii/ii) complex and anti-electrostatic hydrogen bonding interaction in a cobalt(iii) complex: a theoretical insight

CrystEngComm ◽

10.1039/c8ce01323c ◽

2018 ◽

Vol 20 (45) ◽

pp. 7281-7292 ◽

Cited By ~ 10

Author(s):

Kousik Ghosh ◽

Klaus Harms ◽

Antonio Bauzá ◽

Antonio Frontera ◽

Shouvik Chattopadhyay

Keyword(s):

Hydrogen Bonding ◽

Solid State ◽

Dft Calculations ◽

Mixed Valence ◽

Halogen Bonding ◽

Supramolecular Interactions ◽

Hydrogen Bonding Interaction ◽

Bonding Interaction ◽

Solid State Structures ◽

Theoretical Insight

Supramolecular interactions in the solid state structures of a mixed valence cobalt(ii/iii) complex and a cobalt(iii) complex have been studied using DFT calculations.

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Solid‐State Hydrogen‐Bond Alterations in a [Co 2 Fe 2 ] Complex with Bifunctional Hydrogen‐Bonding Donors

Chemistry - A European Journal ◽

10.1002/chem.201901383 ◽

2019 ◽

Vol 25 (31) ◽

pp. 7449-7452 ◽

Cited By ~ 1

Author(s):

Masayuki Nihei ◽

Yuta Yanai ◽

Dominik Natke ◽

Ryo Takayama ◽

Marina Kato ◽

...

Keyword(s):

Hydrogen Bond ◽

Hydrogen Bonding ◽

Solid State

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Structure Elucidation of N-aryl-2-chloro-3-oxobutanamides with respect to intra- and intermolecular hydrogen bonding

Journal of Chemical Research ◽

10.3184/030823402103170484 ◽

2002 ◽

Vol 2002 (1) ◽

pp. 13-14 ◽

Cited By ~ 3

Author(s):

Petra Frohberg ◽

Guntram Drutkowski ◽

Christoph Wagner ◽

Olaf Lichtenberger

Keyword(s):

Hydrogen Bond ◽

Hydrogen Bonding ◽

Solid State ◽

Structure Elucidation ◽

Intermolecular Hydrogen Bond ◽

Carbonyl Oxygen ◽

Intermolecular Hydrogen Bonding ◽

Intramolecular Association

In general, N-aryl-2-chloro-3-oxobutanamides form in solid state an intermolecular hydrogen bond between the anilide hydrogen and the anilide carbonyl oxygen of a neighbouring molecule, which is disrupted in solution. An intramolecular association could not be detected.

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Vibrational Spectra of Trifluorothiolacetic Acid: Hydrogen Bonding and Conformational Effects

Applied Spectroscopy ◽

10.1366/000370273774333065 ◽

1973 ◽

Vol 27 (6) ◽

pp. 440-443 ◽

Cited By ~ 8

Author(s):

G. A. Crowder

Keyword(s):

Hydrogen Bond ◽

Hydrogen Bonding ◽

Raman Spectrum ◽

Solid State ◽

Vibrational Assignment ◽

Hydrogen Bond Energy ◽

Solid States ◽

Rotational Isomers ◽

Conformational Effects ◽

Solid State Spectrum

Infrared spectra were obtained for trifluorothiolacetic acid in the vapor, liquid, and solid states, and the Raman spectrum of the liquid was obtained. The spectra have been interpreted in terms of two rotational isomers being present in the liquid state, with the hydrogen atom being either eclipsed with or trans to the oxygen. The solid state spectrum was interpreted to be due to a hydrogen-bonded dimer. The absence of the hydrogen bonding in the liquid indicates a hydrogen bond energy of only a few hundred calories per mole. A vibrational assignment is proposed.

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