화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.112, No.29, 6399-6400, 2008
Does an ethene/benzenium ion complex exist? A discrepancy between B3LYP and MP2 predictions
To investigate the possible existence of a complex between the benzenium ion and ethene, computations employing B3LYP and MP2 were carried out. The two methodologies gave conflicting answers; B3LYP confirmed the existence, but according to MP2, the structure found by B3LYP transforms into an ethylbenzenium ion. Computations utilizing the CCSD and QCISD methods showed the B3LYP result to be correct; 21 kJ/mol is needed to separate the two moieties.