Crystal structure of new formamidinium triiodide jointly refined by single-crystal XRD, Raman scattering spectroscopy and DFT assessment of hydrogen-bond network features

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Crystal structure of new formamidinium triiodide jointly refined by single-crystal XRD, Raman scattering spectroscopy and DFT assessment of hydrogen-bond network features. / Ordinartsev, Artem A.; Petrov, Andrey A.; Lyssenko, Konstantin A.; Petrov, Andrey V.; Goodilina, Eugene A.; Tarasov, Alexey B.

In: Acta Crystallographica Section E: Crystallographic Communications, Vol. 77, No. Pt 7, E77, 01.07.2021, p. 692-695.

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

Author

Ordinartsev, Artem A. ; Petrov, Andrey A. ; Lyssenko, Konstantin A. ; Petrov, Andrey V. ; Goodilina, Eugene A. ; Tarasov, Alexey B. / Crystal structure of new formamidinium triiodide jointly refined by single-crystal XRD, Raman scattering spectroscopy and DFT assessment of hydrogen-bond network features. In: Acta Crystallographica Section E: Crystallographic Communications. 2021 ; Vol. 77, No. Pt 7. pp. 692-695.

BibTeX

@article{249a5272df2541aba45043bb59a27c81,

title = "Crystal structure of new formamidinium triiodide jointly refined by single-crystal XRD, Raman scattering spectroscopy and DFT assessment of hydrogen-bond network features",

abstract = "A novel triiodide phase of the formamidinium cation, CH5N2+.I3-, crystallizes in the triclinic space group P1 at a temperature of 110 K. The structure consists of two independent isolated triiodide ions located on inversion centers. The centrosymmetric character of I3- was additionally confirmed by the observed pronounced peaks of symmetrical oscillations of I3- at 115-116 cm-1 in Raman scattering spectra. An additional structural feature is that each terminal iodine atom is connected with three neighboring planar formamidinium cations by N-H···I hydrogen bonding with the N-H···I bond length varying from 2.81 to 3.08 A °, forming a deformed two-dimensional framework of hydrogen bonds. A Mulliken population analysis showed that the calculated charges of hydrogen atoms correlate well with hydrogen-bond lengths. The crystal studied was refined as a three-component twin with domain ratios of 0.631 (1):0.211 (1): 0.158 (1). ",

keywords = "Crystal structure, DFT, Formamidinium, Formamidinium triiodide, Polyiodides, Raman spectroscopy, Reactive polyiodide melts, formamidinium, polyiodides, formamidinium triiodide, reactive polyiodide melts, IODIDE, crystal structure, POLYIODIDE",

author = "Ordinartsev, {Artem A.} and Petrov, {Andrey A.} and Lyssenko, {Konstantin A.} and Petrov, {Andrey V.} and Goodilina, {Eugene A.} and Tarasov, {Alexey B.}",

year = "2021",

month = jul,

day = "1",

doi = "10.1107/S2056989021005673",

language = "English",

volume = "77",

pages = "692--695",

journal = "Acta Crystallographica Section E: Crystallographic Communications",

issn = "2056-9890",

publisher = "International Union of Crystallography",

number = "Pt 7",

}

RIS

TY - JOUR

T1 - Crystal structure of new formamidinium triiodide jointly refined by single-crystal XRD, Raman scattering spectroscopy and DFT assessment of hydrogen-bond network features

AU - Ordinartsev, Artem A.

AU - Petrov, Andrey A.

AU - Lyssenko, Konstantin A.

AU - Petrov, Andrey V.

AU - Goodilina, Eugene A.

AU - Tarasov, Alexey B.

PY - 2021/7/1

Y1 - 2021/7/1

N2 - A novel triiodide phase of the formamidinium cation, CH5N2+.I3-, crystallizes in the triclinic space group P1 at a temperature of 110 K. The structure consists of two independent isolated triiodide ions located on inversion centers. The centrosymmetric character of I3- was additionally confirmed by the observed pronounced peaks of symmetrical oscillations of I3- at 115-116 cm-1 in Raman scattering spectra. An additional structural feature is that each terminal iodine atom is connected with three neighboring planar formamidinium cations by N-H···I hydrogen bonding with the N-H···I bond length varying from 2.81 to 3.08 A °, forming a deformed two-dimensional framework of hydrogen bonds. A Mulliken population analysis showed that the calculated charges of hydrogen atoms correlate well with hydrogen-bond lengths. The crystal studied was refined as a three-component twin with domain ratios of 0.631 (1):0.211 (1): 0.158 (1).

AB - A novel triiodide phase of the formamidinium cation, CH5N2+.I3-, crystallizes in the triclinic space group P1 at a temperature of 110 K. The structure consists of two independent isolated triiodide ions located on inversion centers. The centrosymmetric character of I3- was additionally confirmed by the observed pronounced peaks of symmetrical oscillations of I3- at 115-116 cm-1 in Raman scattering spectra. An additional structural feature is that each terminal iodine atom is connected with three neighboring planar formamidinium cations by N-H···I hydrogen bonding with the N-H···I bond length varying from 2.81 to 3.08 A °, forming a deformed two-dimensional framework of hydrogen bonds. A Mulliken population analysis showed that the calculated charges of hydrogen atoms correlate well with hydrogen-bond lengths. The crystal studied was refined as a three-component twin with domain ratios of 0.631 (1):0.211 (1): 0.158 (1).

KW - Crystal structure

KW - DFT

KW - Formamidinium

KW - Formamidinium triiodide

KW - Polyiodides

KW - Raman spectroscopy

KW - Reactive polyiodide melts

KW - formamidinium

KW - polyiodides

KW - formamidinium triiodide

KW - reactive polyiodide melts

KW - IODIDE

KW - crystal structure

KW - POLYIODIDE

UR - http://www.scopus.com/inward/record.url?scp=85113138664&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/ac5af0ad-5d72-33cb-9d0f-5ccd4d82bdaf/

U2 - 10.1107/S2056989021005673

DO - 10.1107/S2056989021005673

M3 - Article

C2 - 34513012

AN - SCOPUS:85113138664

VL - 77

SP - 692

EP - 695

JO - Acta Crystallographica Section E: Crystallographic Communications

JF - Acta Crystallographica Section E: Crystallographic Communications

SN - 2056-9890

IS - Pt 7

M1 - E77

ER -

ID: 87741939