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Novel Bonding Mode in Phosphine Haloboranes.

ABSTRACT: We have predicted, using a wide range of theoretical models, the potential energy surfaces of dative bond stretching in some phosphine haloboranes and closely associated analogues. It is shown that these dative complexes demonstrate unusual bond stretching potentials that are characterized by having multiple inflection points and are not able to be fit to any traditional Morse or Lennard-Jones-type curve. Specifically, in the case of Cl₃B-PH₃, this effect is so pronounced that the surface actually exhibits two distinct minima. To the best of our knowledge, this is the first example of such a unique bonding phenomenon reported for these species and is explained by the competition between the energetic cost of the required pyramidalization of the Lewis acid to form a dative bond and the stabilization from the favorable attraction between the Lewis acid and base. When the cost of pyramidalization of the Lewis acid is high relative to the strength of the interaction between the acid and base, the potential well associated with dative bonding is significantly weakened and the result is a relatively flat potential energy surface that is susceptible to the unusual characteristics described herein.

SUBMITTER: Almas QL

PROVIDER: S-EPMC6641503 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature

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Novel Bonding Mode in Phosphine Haloboranes.

Almas Qammar L QL Pearson Jason K JK

ACS omega 20180119 1

We have predicted, using a wide range of theoretical models, the potential energy surfaces of dative bond stretching in some phosphine haloboranes and closely associated analogues. It is shown that these dative complexes demonstrate unusual bond stretching potentials that are characterized by having multiple inflection points and are not able to be fit to any traditional Morse or Lennard-Jones-type curve. Specifically, in the case of Cl<sub>3</sub>B-PH<sub>3</sub>, this effect is so pronounced t ...[more]

PMID: 31457917

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Project description:1,4-Dioxane (1,4-DX) is an environmental contaminant found in drinking water throughout the United States (US). While it is a suspected liver carcinogen, there is no federal or state maximum contaminant level for 1,4-DX in drinking water. Very little is known about the mechanisms by which this chemical elicits liver carcinogenicity. In the present study, we performed chronic and short-term dosing studies in female BDF-1 mice to explore the toxic effects of 1,4-DX. Histopathology studies and a multi-omics approach (transcriptomics and metabolomics) were performed to investigate potential mechanisms of toxicity. Mice were exposed to various concentrations of 1,4-DX (0, 50, 500 and 5,000 mg/L) in their drinking water for one or four weeks. Immunohistochemical analysis of the liver revealed an increase in the number of H2AXγ-positive hepatocytes (a marker of DNA double strand breaks) in mice exposed to 5,000 mg/L 1,4-DX for one and four weeks. In addition, an expansion of precholangiocytes was observed after four weeks of 5,000 mg/L 1,4-DX exposure, as reflected by CK-7 immunostaining. An increase in these markers reflect both DNA damage and repair mechanisms. Liver transcriptomics profiling showed that exposure to 5,000 mg/L 1,4-DX for four weeks resulted in the differential expression of 65 genes compared to controls. Pathway analysis of the transcriptomic data revealed 1,4-DX-induced perturbations in multiple signaling pathways in the liver, including those involved in xenobiotic metabolism, nicotine degradation and glutathione-mediated detoxification. Changes to these pathways as a result of 1,4-DX exposure reflect would be predicted to impact the oxidative stress response, detoxification, and DNA damage. Liver, kidney, stool and urine metabolomics profiling revealed no effect of 5,000 mg/L 1,4-DX exposure for one or four weeks on metabolites. We speculate that this may be reflective of DNA damage being counterbalanced by the repair response, with the net result being a null overall effect on the systemic biochemistry of the exposed mice. Our results show a novel approach for the investigation of environmental chemicals that do not elicit cell death, but have activated the repair systems in response to 1,4-DX exposure

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Novel Bonding Mode in Phosphine Haloboranes.

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Novel Bonding Mode in Phosphine Haloboranes.

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