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Bojana D. Ostojić, Slobodan Mišić and Dragana S. Đorđević A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes International Journal of Quantum Chemistry 113

Article first published online: 22 FEB 2013 | DOI: 10.1002/qua.24414

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Trimethylnaphthalenes (TMNs) are widespread pollutants. This article takes a look at the flexibility of TMNs aromatic rings, which is related to their binding to the cavity of enzymes. TMNs can change their conformation easily and calculations reveal a linear relationship between the averaged rigidity constant and the relative energy for planar TMNs. An inverse relationship between the anisotropy of the polarizability and the area of the rings in planar TMNs and dimethylnaphthalenes also is found.

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