Kerr constants and structure of benzoic acid in dioxane and CCl4

Timosheva, A. P.; Абдуллина, С. Г.; Kondrashina, Yu. G.; Vul'fson, S. G.

doi:10.1007/bf00864529

Cited by 1 publication

(1 citation statement)

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“…Unfortunately, to the best of our knowledge no gas phase experimental data on dipole moments for the studied molecules have been reported. For benzoic acid, values in the range 1.7-2.1 D have been reported in dioxane and CCl 4 solution [61], and for 2FBA a value of 2.46 D has been reported [62], but without specification of the experimental conditions. These values seem to indicate that the dipole moments obtained in our calculations are probably within 10% accuracy, but a definitive conclusion on this matter must await for experimental confirmation.…”

Section: Other Molecular Properties: Internal Strain Acidity and DImentioning

confidence: 99%

Structural Aspects of the Ortho Chloro- and Fluoro- Substituted Benzoic Acids: Implications on Chemical Properties

Ildız

Fausto

2020

Molecules

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This article presents a detailed comprehensive investigation of the ortho fluoro- and chloro- substituted benzoic acids both, as isolated molecules and in the crystalline phase. Quantum chemical calculations performed within the density functional theory (DFT) formalism are used to investigate the potential energy landscapes of the molecules, taking into special consideration the effects of the interactions between the carboxylic group and the ortho halogen substituents, as well as the nature of these later on the structure and properties of the investigated systems. The structures of the relevant conformers of the molecules are discussed in comparative terms, and used to rationalize experimental data obtained for the compounds in the gas phase and isolated in low-temperature inert matrices. The UV-induced photofragmentation reactions of two of the compounds isolated in cryogenic inert matrices were studied as illustrative cases. The structures of the crystals reported previously in the literature are revisited and discussed also in a comparative basis. Particular emphasis is given to the analysis of the intermolecular interactions in the different crystals, using Hirshfeld surface analysis, the CE-B3LYP energy decomposition model and the HOMA index, and to their correlation with thermodynamic data.

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Section: Other Molecular Properties: Internal Strain Acidity and DImentioning

confidence: 99%