Dynamics of [Zn(D2O)6]2+ in [Zn(D2O)6][SiF6] crystal as studied by 1D, 2D spectra and spin-lattice relaxation time of 2H NMR

Araya, Takashi; Niwa, Akira; Mizuno, Motohiro; Endo, Kazunaka

doi:10.1016/j.chemphys.2008.01.045

Cited by 19 publications

(21 citation statements)

References 29 publications

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“…The 90° pulse width and τ were 2.8 and 20 μs, respectively. Simulation of the 2 H NMR spectrum was performed using a Fortran program with double precision . TGA was performed with a SEIKO Instruments TG/DTA6200 thermal analyzer.…”

Section: Methodssupporting

confidence: 89%

Host–Guest Complexation Using Pillar[5]arene Crystals: Crystal‐Structure Dependent Uptake, Release, and Molecular Dynamics of an Alkane Guest

Ogoshi

Hamada

Sueto

et al. 2019

Chemistry A European J

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Host–guest complexation has been mainly investigated in solution, and it is unclear how guest molecules access the assembled structures of host and dynamics of guest molecules in the crystal state. In this study, we studied the uptake, release, and molecular dynamics of n‐hexane vapor in the crystal state of pillar[5]arenes bearing different substituents. Pillar[5]arene bearing 10 ethyl groups yielded a crystal structure of herringbone‐type 1:1 complexes with n‐hexane, whereas pillar[5]arene with 10 allyl groups formed 1:1 complexes featuring a one‐dimensional (1D) channel structure. For pillar[5]arene bearing 10 benzyl groups, one molecule of n‐hexane was located in the cavity of pillar[5]arene, and another n‐hexane molecule was located outside of the cavity between two pillar[5]arenes. The substituent‐dependent differences in molecular arrangement influenced the uptake, release, and molecular dynamics of the n‐hexane guest. The substituent effects were not observed in host–guest chemistry in solution, and these features are unique for the crystal state host–guest chemistry of pillar[5]arenes.

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Section: Methodssupporting

confidence: 89%

Host–Guest Complexation Using Pillar[5]arene Crystals: Crystal‐Structure Dependent Uptake, Release, and Molecular Dynamics of an Alkane Guest

Ogoshi

Hamada

Sueto

et al. 2019

Chemistry A European J

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“…2 H NMR T 1 was measured by the inversion recovery method. The simulation of 2 H NMR partially relaxed spectra was performed by homemade Fortran programs using double precision [39]. H NMR spectrum became an almost rigid powder pattern below T g ¼ 110 K accompanied by the freezing of primary hydrate water.…”

Section: Methodsmentioning

confidence: 99%

Hydration water dynamics in bovine serum albumin at low temperatures as studied by deuterium solid-state NMR

Miyatou

Araya

Ohashi

et al. 2016

Journal of Molecular Structure

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a b s t r a c tSolid state 2 H NMR was used to investigate changes in the structure and dynamics of hydration waters of bovine serum albumin (BSA) due to glass transitions. The 2 H NMR spectra were separated into fast and slow components based on differences in spin-lattice relaxation time T 1 . The fast components corresponded to water molecules interacting with protein while the slow components were the water molecules similar to bulk water and deuterons of the protein backbone. Simulation analysis of the 2 H NMR spectra of the fast components was used to assess the mode and rate of motions of hydration waters around the protein. At low temperatures, the water molecules underwent a 180 flip and slow reorientation in the tetrahedral sites. The distribution of the rate of the 180 flip and the D-O-D angle of water molecules were clarified. The distribution of the D-O-D angle of water molecules spread with decreasing temperature. The marked slowing down in the reorientation of water molecules was observed at a glass transition of around 200 K, which is linked to the disordered region of the protein. In contrast, the 180 flip of water molecules occurred frequently, even below 200 K. A freeze of the 180 flip of water molecules was observed around the glass transition temperature of 110 K, where primary hydrate water formed a direct hydrogen bond with the protein, making it perfectly immobile.

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“…The 2 H NMR T 1 value was measured by using the inversion and saturation recovery methods. Simulated spectra were obtained by using FORTRAN original programs …”

Section: Methodsmentioning

confidence: 99%

“…Simulated spectra were obtained by using FORTRAN original programs. [59] Electrical resistivity:T he d.c. conductivity was measured by using an Advantest R6561 or Keithley 2010 multimeter combined with the standard four-probe technique. Four gold wires (f 10 mm) were attached to as ingle crystal with dimensions of 0.71 0.07 0.02 mm 3 for 1 and 0.43 0.05 0.03 mm 3 for 2 with carbon paint (Jeol Dotite Paint XC-12).…”

mentioning

confidence: 99%

Conducting π Columns of Highly Symmetric Coronene, The Smallest Fragment of Graphene

Yoshida

Isomura

Kishida

et al. 2016

Chemistry A European J

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Coronene, which is the smallest D6h -symmetric polycyclic aromatic hydrocarbon, attracts particular attention as a basic component of electronic materials because it is the smallest fragment of graphene. However, carrier generation by physical methods, such as photo- or electric field-effect, has barely been studied, primarily because of the poor π-conduction pathway in pristine coronene solid. In this work we have developed unprecedented π-stacking columns of cationic coronene molecules by electrochemical hole-doping with polyoxometallate dianions. The face-to-face π-π interactions as well as the partially charged state lead to electrical conductivity at room temperature of up to 3 S cm(-1) , which is more than 10 orders of magnitude higher than that of pristine coronene solid. Additionally, the robust π-π interactions strongly suppress the in-plane rotation of the coronene molecules, which has allowed the first direct observation of the static Jahn-Teller distortion of cationic coronene molecules.

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Dynamics of [Zn(D2O)6]2+ in [Zn(D2O)6][SiF6] crystal as studied by 1D, 2D spectra and spin-lattice relaxation time of 2H NMR

Cited by 19 publications

References 29 publications

Host–Guest Complexation Using Pillar[5]arene Crystals: Crystal‐Structure Dependent Uptake, Release, and Molecular Dynamics of an Alkane Guest

Host–Guest Complexation Using Pillar[5]arene Crystals: Crystal‐Structure Dependent Uptake, Release, and Molecular Dynamics of an Alkane Guest

Hydration water dynamics in bovine serum albumin at low temperatures as studied by deuterium solid-state NMR

Conducting π Columns of Highly Symmetric Coronene, The Smallest Fragment of Graphene

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