A single molecule and crystal state conf
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A. Sygula; T.A. Holak
📂
Article
📅
1983
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Elsevier Science
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French
⚖ 240 KB
Results from MNDO and CCFF/pI+MCA calculations predict the boat-shaped conformation of 9,lO-dihydroanthracene to be of lowest potential energy in both the gaseous phase and the solid state. Entropy contribution favors further the boat-shaped conformation over the planar form. The conformational ana