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   15 November 2017

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Electronic Structure Methods - Molecular Orbital Theory -

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Three-dimensional Benzene - Carborane - Electronic Structure Analysis

Experimental and theoretical studies on generation of novel three-dimensional phenyl cation, i.e., Carboranyl carbocation.

Motonori Tsuji., J. Org. Chem. 2003, 68, 9589 - 9597.

Phenyl Cationp-Carboranyl Carbocation

LUMO21                                              LUMO37

Phenyl Cation                                        p-Carboranyl Carbocation

 

Electronic Structure of Cyclopropane

Experimental and theoretical studies on discovery of the most stable conformation of a cyclopropane ring.

Motonori Tsuji, J. Org. Chem.2004, 69, 4063 - 4074.

Most Stable Conformation of A Cyclopropane Ring

 

Unified Theory for Classical Steric Effects and Orbital Interactions

Experimental and theoretical studies on discovery of a principle for the facial stereoselectivity.

Motonori Tsuji, Asian J. Org. Chem.2015,4, 659-673.

 

Natural Bond Orbital (NBO) Analysis

Homoconjugation

 

Gaussian Interface for HyperChem

 

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