Olefin strain energy as a predictor of isolability
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https://researchdata.edu.au/olefin-strain-energy-predictor-isolability/3368376
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资源简介:
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
提供机构:
The University of Queensland



