Literature DB >> 18593131

Does an ethene/benzenium ion complex exist? A discrepancy between B3LYP and MP2 predictions.

Stein Kolboe, Stian Svelle.   

Abstract

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.

Entities:  

Year:  2008        PMID: 18593131     DOI: 10.1021/jp8027879

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  3 in total

1.  A new theoretical analysis of the cooperative effect in T-shaped hydrogen complexes of CnHm∙∙∙HCN∙∙∙HW with n = 2, m = 2 or 4, and W = F or CN.

Authors:  Boaz G Oliveira; Tamires F Costa; Regiane C M U Araújo
Journal:  J Mol Model       Date:  2013-05-31       Impact factor: 1.810

2.  Theoretical aspects of binary and ternary complexes of aziridine···ammonia ruled by hydrogen bond strength.

Authors:  Boaz G Oliveira; Regiane C M U Araújo
Journal:  J Mol Model       Date:  2011-11-30       Impact factor: 1.810

3.  A theoretical study of red-shifting and blue-shifting hydrogen bonds occurring between imidazolidine derivatives and PEG/PVP polymers.

Authors:  Boaz G Oliveira; Maria C A Lima; Ivan R Pitta; Suely L Galdino; Marcelo Z Hernandes
Journal:  J Mol Model       Date:  2009-06-12       Impact factor: 1.810

  3 in total

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