NICS evaluation for Cope rearrangements of cis-1,2-divinylcyclopropane and cis-1,2-divinylcyclobutane

作者：Zora M^*

来源：Journal of Molecular Structure (Theochem), 2004, 681(1-3): 113-116.

DOI：10.1016/j.theochem.2004.05.011

• aromaticity
• nucleus-independent chemical shift
• gauge-independent atomic orbital
• density functional theory
• cis-1,2-divinylcyclopropane
• cis1,2-divinylcyclobutane
• 1,4-cycloheptadiene
• 1,5-cyclooctadiene
• transition structure

Aromaticity of transition structures for Cope rearrangements of cis-1,2-divinylcyclopropane and cis-1,2-divinylcyclobutane is evaluated on the basis of GIAO-HF/6-31 + G/B3LYP/6-31G* calculated NICS values.

• 出版日期2004-7-26