Dataset Information

The Cis-Effect Explained Using Next-Generation QTAIM.

ABSTRACT: We used next-generation QTAIM (NG-QTAIM) to explain the cis-effect for two families of molecules: C₂X₂ (X = H, F, Cl) and N₂X₂ (X = H, F, Cl). We explained why the cis-effect is the exception rather than the rule. This was undertaken by tracking the motion of the bond critical point (BCP) of the stress tensor trajectories T_σ(s) used to sample the U_σ-space cis- and trans-characteristics. The T_σ(s) were constructed by subjecting the C1-C2 BCP and N1-N2 BCP to torsions ± θ and summing all possible T_σ(s) from the bonding environment. During this process, care was taken to fully account for multi-reference effects. We associated bond-bending and bond-twisting components of the T_σ(s) with cis- and trans-characteristics, respectively, based on the relative ease of motion of the electronic charge density ρ(r_b). Qualitative agreement is found with existing experimental data and predictions are made where experimental data is not available.

SUBMITTER: Peng Y

PROVIDER: S-EPMC9506152 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

The Cis-Effect Explained Using Next-Generation QTAIM.

Peng Yuting Y Yu Wenjing W Feng Xinxin X Xu Tianlv T Früchtl Herbert H van Mourik Tanja T Kirk Steven R SR Jenkins Samantha S

Molecules (Basel, Switzerland) 20220918 18

We used next-generation QTAIM (NG-QTAIM) to explain the cis-effect for two families of molecules: C2X2 (X = H, F, Cl) and N2X2 (X = H, F, Cl). We explained why the cis-effect is the exception rather than the rule. This was undertaken by tracking the motion of the bond critical point (BCP) of the stress tensor trajectories Tσ(s) used to sample the Uσ-space cis- and trans-characteristics. The Tσ</sub ...[more]

PMID: 36144830

Similar Datasets

Project description:BackgroundDNA-based testing has been gaining acceptance as a tool for authentication of a wide range of food products; however, its applicability for testing of herbal supplements remains contentious.MethodsWe utilized Sanger and Next-Generation Sequencing (NGS) for taxonomic authentication of fifteen herbal supplements representing three different producers from five medicinal plants: Echinacea purpurea, Valeriana officinalis, Ginkgo biloba, Hypericum perforatum and Trigonella foenum-graecum. Experimental design included three modifications of DNA extraction, two lysate dilutions, Internal Amplification Control, and multiple negative controls to exclude background contamination. Ginkgo supplements were also analyzed using HPLC-MS for the presence of active medicinal components.ResultsAll supplements yielded DNA from multiple species, rendering Sanger sequencing results for rbcL and ITS2 regions either uninterpretable or non-reproducible between the experimental replicates. Overall, DNA from the manufacturer-listed medicinal plants was successfully detected in seven out of eight dry herb form supplements; however, low or poor DNA recovery due to degradation was observed in most plant extracts (none detected by Sanger; three out of seven-by NGS). NGS also revealed a diverse community of fungi, known to be associated with live plant material and/or the fermentation process used in the production of plant extracts. HPLC-MS testing demonstrated that Ginkgo supplements with degraded DNA contained ten key medicinal components.ConclusionQuality control of herbal supplements should utilize a synergetic approach targeting both DNA and bioactive components, especially for standardized extracts with degraded DNA. The NGS workflow developed in this study enables reliable detection of plant and fungal DNA and can be utilized by manufacturers for quality assurance of raw plant materials, contamination control during the production process, and the final product. Interpretation of results should involve an interdisciplinary approach taking into account the processes involved in production of herbal supplements, as well as biocomplexity of plant-plant and plant-fungal biological interactions.

Dataset Information

The Cis-Effect Explained Using Next-Generation QTAIM.

Publications

The <i>Cis</i>-Effect Explained Using Next-Generation QTAIM.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets