Data

Olefin strain energy as a predictor of isolability

The University of Queensland
Dr Elizabeth Krenske (Aggregated by) Professor Craig Williams (Aggregated by) Professor Craig Williams (Aggregated by) Professor Elizabeth Krenske (Aggregated by)
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.14264/uql.2016.208&rft.title=Olefin strain energy as a predictor of isolability&rft.identifier=10.14264/uql.2016.208&rft.publisher=The University of Queensland&rft.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&rft.creator=Dr Elizabeth Krenske&rft.creator=Professor Craig Williams&rft.creator=Professor Craig Williams&rft.creator=Professor Elizabeth Krenske&rft.date=2016&rft_rights=2016, The University of Queensland&rft_rights= https://guides.library.uq.edu.au/deposit-your-data/license-reuse-data-agreement&rft_subject=eng&rft_subject=Anti Bredt&rft_subject=Bredt's rule&rft_subject=Bridgehead olefins&rft_subject=Natural products&rft_subject=Strained molecules&rft_subject=Olefin strain energies&rft_subject=Density Functional Theory (DFT) calculations&rft_subject=OPLS_2005 optimized geometries&rft_subject=ORGANIC CHEMISTRY&rft_subject=CHEMICAL SCIENCES&rft.type=dataset&rft.language=English Access the data
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c.williams3@uq.edu.au

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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

Issued: 2016

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Anti Bredt | Bredt's rule | Bridgehead olefins | Chemical Sciences | Density Functional Theory (DFT) calculations | Natural products | OPLS_2005 optimized geometries | Organic Chemistry | Olefin strain energies | Strained molecules | eng |

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Do anti-Bredt natural products exist? Olefin strain energy as a predictor of isolability

local : UQ:366585

Krenske, Elizabeth H. and Williams, Craig M. (2015). Do anti-Bredt natural products exist? Olefin strain energy as a predictor of isolability. Angewandte Chemie International Edition, 54 (36), 10608-10612. doi: 10.1002/anie.201503822

Research Data Collections

local : UQ:289097

School of Chemistry and Molecular Biosciences

local : UQ:3825

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