Internal rotation in conjugated molecule
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Martin Head-Gordon; John A. Pople
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Article
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1990
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Elsevier Science
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English
โ 476 KB
Calculations of the barrier and associated one-dimensional torsional potential are reported for internal rotation of the nitro group in nitroethylene and nitrobenzene. In these conjugated molecules, inclusion of electron correlation is shown to be necessary for reliable barrier predictions, in contr