Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions

The thermally allowed electrocyclic reaction syn-cyclophanediene (CPD) to dihydropyrene (DHP) was compared with the disallowed thermal electrocyclic reaction in anti CPD through density functional theory (DFT) calculations at the B3LYP/6-31 + G(d) level. Moreover, the results were also compared with...

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Veröffentlicht in:	Journal of molecular modeling 2016-04, Vol.22 (4), p.81-81, Article 81
Hauptverfasser:	Saima, Bibi, Khan, Afsar, Nisa, Riffat Un, Mahmood, Tariq, Ayub, Khurshid
Format:	Artikel
Sprache:	eng
Schlagworte:	Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Cyclization Cyclohexenes - chemistry Electrons Molecular Medicine Molecular Structure Original Paper Polyenes - chemistry Pyrenes - chemistry Stereoisomerism Temperature Theoretical and Computational Chemistry Thermodynamics
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