Redetermination of the crystal structure of 3-bromobenzoic acid, C7H5BrO2

Ndima, Lubabalo; Betz, Richard

doi:10.1515/ncrs-2014-9004

Cited by 4 publications

(4 citation statements)

References 17 publications

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“…Carboxylic acids 1 – 12 presented patterns in the crystal packing. All compounds have one O–H···O intermolecular interaction, forming supramolecular dimers between M 1 ···M 2 , as found in several studies, ,,− and they were determined to be 75% type II and 25% type I. This results in a total of 24 interactions (Figure ), with energies ranging from −16.02 to −54.78 kcal/mol (Tables and S1–S11 in the Supporting Information).…”

Section: Resultsmentioning

confidence: 60%

Supramolecular Energetic and Topological Study of Halogenated Aryl Carboxylic Acids

Campos

Rosa

Hilsinger

et al. 2020

Crystal Growth & Design

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A supramolecular energetic and topological study of 12 monohalogenated aryl carboxylic acids (F, Cl, Br, I) in the ortho, meta, and para positions was performed. The energy of intermolecular interactions was determined from long-range corrected hybrid density functional theoretical computational calculations, using the ωB97X-D3 method. The surface of contact between the molecules and the molecular coordination numbers were determined. From these data, all intermolecular interactions were classified, and the robustness of the interactions was evaluated. Thus, the molecule (M n ) allocations around a central molecule (M 1 ) are proposed. In addition, the energy from the intermolecular interactions present in the first coordination sphere, which involves the central molecule, the energy resulting from the interactions between the peripheral molecules and the total energy of the cluster provided by all interactions, was determined. The role of hydrogen bondingand halogen bonding (X•••X) were evaluated, in the formation of the first coordination sphere and in the nucleation process.

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Section: Resultsmentioning

confidence: 60%

Supramolecular Energetic and Topological Study of Halogenated Aryl Carboxylic Acids

Campos

Rosa

Hilsinger

et al. 2020

Crystal Growth & Design

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“…Upon variation of the substituents on the aromatic system, a seemingly endless series of symmetric as well as asymmetric aniline derivatives featuring different steric pretenses and acidities of the amine-group are available. In continuation of our interest in the structural variety of halogenated derivatives of benzene [7][8][9][10][11][12][13][14][15][16][17][18] we determined the molecular and crystal structure of the title compound. The structure shows the presence of a three-fold halogenated derivative of aniline bearing two bromine atoms in ortho position to the amine group as well as a fluorine atom in para position to the protic substituent.…”

Section: Commentmentioning

confidence: 99%

The crystal structure of 2,6-dibromo-4-fluoroaniline, C₆H₄Br₂FN

Hosten

Betz

2021

Zeitschrift Für Kristallographie - New Crystal Structures

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“…Especially benzoic acids can be converted easily into these derivatives by making use of the respective acyl chloride as an intermediate. In continuation of our interest in the structural chemistry of benzoic acids and their derivatives [7][8][9][10][11], the title compound was investigated. A series of fluorinated benzoic acid chlorides has been characterized by means of diffraction studies based on single crystals recently [12].…”

Section: Commentmentioning

confidence: 99%