The twinned crystal structure of 1,3-phenylenedimethanaminium dibromide, C8H14Br2N2

Brandt, N. B.; Reiß, Guido J.

doi:10.1515/ncrs-2020-0618

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Cited by 2 publications

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“…A long-standing interest was devoted to the structural chemistry of diammonium cations type and to their hydrogen bonding schemes [1][2][3][4]. Here one of the Xylylenediamine derivatives which are well-known diamines that incorporates everalalluring biological and notably anti-microbial properties, will be the candidate for the organic counterpart.…”

Section: Introductionmentioning

confidence: 99%

Supramolecular association of (1,4-phenylenedimethanaminium) bis(perchlorate) monohydrate: A combined experimental and theoretical study

Jomaa

Daghar

Issaoui

et al. 2023

Journal of Molecular Structure

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Section: Introductionmentioning

confidence: 99%

Supramolecular association of (1,4-phenylenedimethanaminium) bis(perchlorate) monohydrate: A combined experimental and theoretical study

Jomaa

Daghar

Issaoui

et al. 2023

Journal of Molecular Structure

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Assembly of two new hybrid chloride materials with potential NLO properties: Structure elucidation, empirical and computational studies

Jomaa

Issaoui²,

Roisnel³

et al. 2022

J IRAN CHEM SOC

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This paper deals with the crystal structure of two new non-centrosymmetric hybrid compounds obtained from an aqueous solution by slow evaporation method and characterized by various techniques mainly single-crystal X-ray diffraction. In the atomic arrangement of 2methylbenzylammonium chloride (1) the organic cations and the chloride anions are linked to each other via N-H…Cl hydrogen bonds, organic cations in zigzag distribution along b-axis in z = 0 and z = ½, are also close enough to enable a C-H…π interaction to occur. In 3methylbenzylammonium chloride (2), the organic cations are linked together by C-H…π interactions and through N-H…Cl and C-H…Cl hydrogen bonds to form a two-dimensional network. To support experimental results, DFT calculations have been accomplished via the B3LYP method and 6-311++G(d,p) basis set on molecular geometry, vibrational and electronic properties. The non-covalent interactions were studied quantitatively using the Hirshfeld surfaces (HS) associated with 2D fingerprint plots. The NLO properties have been also investigated by DFT and compared to the urea reference.

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The twinned crystal structure of 1,3-phenylenedimethanaminium dibromide, C₈H₁₄Br₂N₂

Abstract: C8H14Br2N2, monoclinic, I2/a (no. 15), a = 9.0331(9) Å, b = 13.4475(14) Å, c = 27.586(3) Å, β = 94.879(9)°, Z = 12, V = 3338.8(6) Å3, Rgt(F) = 0.0582, wRref = 0.0885, T = 290 K.

Cited by 2 publications

References 23 publications

Supramolecular association of (1,4-phenylenedimethanaminium) bis(perchlorate) monohydrate: A combined experimental and theoretical study

Supramolecular association of (1,4-phenylenedimethanaminium) bis(perchlorate) monohydrate: A combined experimental and theoretical study

Assembly of two new hybrid chloride materials with potential NLO properties: Structure elucidation, empirical and computational studies

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