Evaluation of Basis Set Superposition Error in 1, 3-Dipolar Cycloaddition of Nitrile Ylide with Ethylene by Counterpoise Correction

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概要

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• Basis set superposition error (BSSE) has been evaluated for transition state in 1, 3-dipolar cycloaddition of nitrile ylide with ethylene by counterpoise correction. The BSSE was smallest in calculation with the B3LYP/6-31+G (d) level of theory.

• 和歌山県立医科大学の論文

著者

• 福島 和明

  和歌山県立医科大学化学教室

関連論文

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• Effect of Counterpoise Correction on Formation of Hydrogen-bonded Dimer of Formic Acid.
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• Density Functional Studies of 1,5-Cyclization of 3-Carbonyl Nitrile Ylide
• Ab Initio and Density Functional Studies of Nitrile Ylide and 3-Formyl Nitrile Ylide
• Nitrile Ylide Mechanism in Formal [3+2] Additions of Activated Oxazole

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