Olefin strain energy as a predictor of isolability

Krenske, Elizabeth H. and Williams, Craig M. (2016): Olefin strain energy as a predictor of isolability. The University of Queensland. Dataset. doi:10.14264/uql.2016.208

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Project name Olefin strain energy as a predictory of isolability
Project description
Publication investigating whether anti-Bredt natural products exist? Olefin strain energy as a predictory of isolability
Contact name Williams, Craig
Contact email c.williams3@uq.edu.au
Creator name Krenske, Elizabeth H.
Williams, Craig M.
Creator(s) role Chief Investigator
Chief Investigator
Dataset name Olefin strain energy as a predictor of isolability
Dataset description
Data collection contains:

Determination of the olefin stratin energy ranges corresponding to isolable, observable and unstable alkenes with contemporary forcefields -

Bridgehead alkenes used to determine the olefin strain energy ranges corresponding to isolable, observable, and unstable  alkenes;
Forcefield energies of alkenes S1-S25 and alkanes S1H2-S25H2;
Olefin strain energies of alkenes S1-S25;
Olefin strain energies of alkenes S1-S25 computed with different forcefields;
Olefin strain energies of alkenes S1-S19 computed with different force fields, plotted against MM1 OS energy;

Olefin strain energy calculations for natural products -

Forcefield energies or bridgehead alkene natural products or putative bridgehead alkene natural products, and the  corresponding alkanes;
Olefin strain energies of bridgehead alkene natural products or putative alkene natural products;
OPLS_2005 Optimized geometries;

Density Functional Theory (DFT) calculations -

DFT calculations on NP's giving a measure of the amount of strain energy not captured by the forcefield;
B3LYP-D3 optimized geometries and associated energies;
A small set of alkenes for rapid estimation of OS cutoffs for other forcefields

Access conditions Open Access
ANZSRC Field of Research (FoR) Code 0305 Organic Chemistry
03 Chemical Sciences
DOI 10.14264/uql.2016.208
Type of data PDF
Data Volume 4.71MB
Software required Adobe Acrobat
Language eng
Keyword Anti Bredt
Bredt’s rule
Bridgehead olefins
Natural products
Strained molecules
Olefin strain energies
Density Functional Theory (DFT) calculations
OPLS_2005 optimized geometries
Collection type Dataset
Publisher The University of Queensland
Publication Year 2016
Copyright notice 2016, The University of Queensland

Document type: Data Collection
Collections: Research Data Collections
School of Chemistry and Molecular Biosciences
 
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Created: Wed, 11 May 2016, 21:51:58 EST by Anthony Yeates