198,001 Works

6a Benzyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate

Alexander Boddy
Characterization data for compound 6a Benzyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate

Exploiting the DataCite schema and Elastic Search for complex queries

Henry Rzepa
The following are some complex searches formulated as part of a project to establish how deep searches in a subject domain such as chemistry can be formulated. They exploit in particular the Subject element in the DataCite schema. They are not necessarily optimal (in the sense that more efficient variations for the same search might be found), but are presented as examples for the community to experiment with.

Data Repository Project

Henry Rzepa
A FAIR Data project involving the design and deployment of a data repository containing enhanced features.

Luis

Henry Rzepa
Portal project

Intermolecular Competition Experiments Spectra

Nicholas Phillips
NMR spectra for intermolecular competition experiments. Displaying before and after addition of the borane reagent, 3e.

A Non-nitrogen Containing Morpholine Isostere; an application of FAIR data principles.

Henry Rzepa
In the pipeline reports on an intriguing new ring system acting as an isostere for morpholine. I was interested in how this ring system might function electronically and so I delved into the article.

blog

Henry Rzepa
Portal project

Deprotected products 23 and 24

Alexander Boddy
Characterization data for deprotected products 23 and 24

Epoxidation of alkenes by peracids: A refined view of textbook mechanisms based on a quantum mechanically derived curly-arrow depiction

Henry Rzepa
Using the intrinsic bond orbital (IBO) analysis based on accurate quantum mechanical calculations of the reaction path for the epoxidation of propene using peroxyacetic acid, we find that the four commonly used curly arrows for representing this reaction mechanism are insufficient and that seven curly arrows are required as a result of changes to σ and π bonding interactions, which are usually neglected in all textbook curly arrow representations. The IBO method provides a convenient...

braddock

Henry Rzepa
Portal project

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