Crystal structure and morphology of the bright orange γ-phase of Pigment Red 53:2 from XRPD, DFT+D and TEM

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Standard

Crystal structure and morphology of the bright orange γ-phase of Pigment Red 53:2 from XRPD, DFT+D and TEM. / van de Streek, Jacco; Gorelik, Tatiana E.; Schmidt, Martin U.

I: Dyes and Pigments, Bind 196, 109456, 2021.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

van de Streek, J, Gorelik, TE & Schmidt, MU 2021, 'Crystal structure and morphology of the bright orange γ-phase of Pigment Red 53:2 from XRPD, DFT+D and TEM', Dyes and Pigments, bind 196, 109456. https://doi.org/10.1016/j.dyepig.2021.109456

APA

van de Streek, J., Gorelik, T. E., & Schmidt, M. U. (2021). Crystal structure and morphology of the bright orange γ-phase of Pigment Red 53:2 from XRPD, DFT+D and TEM. Dyes and Pigments, 196, [109456]. https://doi.org/10.1016/j.dyepig.2021.109456

Vancouver

van de Streek J, Gorelik TE, Schmidt MU. Crystal structure and morphology of the bright orange γ-phase of Pigment Red 53:2 from XRPD, DFT+D and TEM. Dyes and Pigments. 2021;196. 109456. https://doi.org/10.1016/j.dyepig.2021.109456

Author

van de Streek, Jacco ; Gorelik, Tatiana E. ; Schmidt, Martin U. / Crystal structure and morphology of the bright orange γ-phase of Pigment Red 53:2 from XRPD, DFT+D and TEM. I: Dyes and Pigments. 2021 ; Bind 196.

Bibtex

@article{44fabcec357e4a68a721e94a9fdf4103,

title = "Crystal structure and morphology of the bright orange γ-phase of Pigment Red 53:2 from XRPD, DFT+D and TEM",

abstract = "Pigment Red 53:2 (P R.53:2), the calcium lake of P.R.53, in its γ-phase is a bright orange pigment suitable for printing applications and for the colouration of seeds. The γ-phase forms needle-like, long thin crystals, which are often bent, as seen by transmission electron microscopy (TEM). Its crystal structure was determined from synchrotron X-ray powder diffraction data supported by lattice-energy minimisations with dispersion-corrected density functional theory (DFT+D). The γ-phase is a dihydrate with the chemical composition Ca(C17H12ClN2O4S)2 · 2H2O. The calcium ion is coordinated by seven oxygen atoms, which come from the sulfonate groups of four anions, one carbonyl group and two water molecules. The structure contains columns which are built by the Ca2+ ions, the water molecules, and the pigment anions, with their sulfonate and carbonyl groups directed inward, and their non-polar phenyl and naphthalene groups pointing outwards. All columns are parallel. Neighbouring columns are connected by van der Waals forces only. This explains the observed bent hair-like morphology of the crystals.",

keywords = "DFT+D, Electron microscopy, Laked pigment, Lattice-energy minimisation, Pigment Red 53:2, Structure determination from powder data",

author = "{van de Streek}, Jacco and Gorelik, {Tatiana E.} and Schmidt, {Martin U.}",

note = "Publisher Copyright: {\textcopyright} 2021",

year = "2021",

doi = "10.1016/j.dyepig.2021.109456",

language = "English",

volume = "196",

journal = "Dyes and Pigments",

issn = "0143-7208",

publisher = "Pergamon Press",

}

RIS

TY - JOUR

T1 - Crystal structure and morphology of the bright orange γ-phase of Pigment Red 53:2 from XRPD, DFT+D and TEM

AU - van de Streek, Jacco

AU - Gorelik, Tatiana E.

AU - Schmidt, Martin U.

PY - 2021

Y1 - 2021

N2 - Pigment Red 53:2 (P R.53:2), the calcium lake of P.R.53, in its γ-phase is a bright orange pigment suitable for printing applications and for the colouration of seeds. The γ-phase forms needle-like, long thin crystals, which are often bent, as seen by transmission electron microscopy (TEM). Its crystal structure was determined from synchrotron X-ray powder diffraction data supported by lattice-energy minimisations with dispersion-corrected density functional theory (DFT+D). The γ-phase is a dihydrate with the chemical composition Ca(C17H12ClN2O4S)2 · 2H2O. The calcium ion is coordinated by seven oxygen atoms, which come from the sulfonate groups of four anions, one carbonyl group and two water molecules. The structure contains columns which are built by the Ca2+ ions, the water molecules, and the pigment anions, with their sulfonate and carbonyl groups directed inward, and their non-polar phenyl and naphthalene groups pointing outwards. All columns are parallel. Neighbouring columns are connected by van der Waals forces only. This explains the observed bent hair-like morphology of the crystals.

AB - Pigment Red 53:2 (P R.53:2), the calcium lake of P.R.53, in its γ-phase is a bright orange pigment suitable for printing applications and for the colouration of seeds. The γ-phase forms needle-like, long thin crystals, which are often bent, as seen by transmission electron microscopy (TEM). Its crystal structure was determined from synchrotron X-ray powder diffraction data supported by lattice-energy minimisations with dispersion-corrected density functional theory (DFT+D). The γ-phase is a dihydrate with the chemical composition Ca(C17H12ClN2O4S)2 · 2H2O. The calcium ion is coordinated by seven oxygen atoms, which come from the sulfonate groups of four anions, one carbonyl group and two water molecules. The structure contains columns which are built by the Ca2+ ions, the water molecules, and the pigment anions, with their sulfonate and carbonyl groups directed inward, and their non-polar phenyl and naphthalene groups pointing outwards. All columns are parallel. Neighbouring columns are connected by van der Waals forces only. This explains the observed bent hair-like morphology of the crystals.

KW - DFT+D

KW - Electron microscopy

KW - Laked pigment

KW - Lattice-energy minimisation

KW - Pigment Red 53:2

KW - Structure determination from powder data

U2 - 10.1016/j.dyepig.2021.109456

DO - 10.1016/j.dyepig.2021.109456

M3 - Journal article

AN - SCOPUS:85114753233

VL - 196

JO - Dyes and Pigments

JF - Dyes and Pigments

SN - 0143-7208

M1 - 109456

ER -

ID: 280290602

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