Ab initio methods have been employed toobtainmodels for the current density field induced in theelectrons of pentatomic cyclic molecules C4H4X, withX = CH2, NH, O, S, PH, and AsH, in the presence of astatic, homogeneous magnetic field normal to the planecontaining the four ring carbon atoms. Thesemodels areexpected to provide simple and valid tools to assess themagnetotropism of these compounds and to interprettheir magnetic response.
Magnetotropicity of five-membered heterocyclic molecules / Stefano, Pelloni; Lazzeretti, Paolo. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - STAMPA. - 117:5-6(2007), pp. 903-913. [10.1007/s00214-006-0211-4]
Magnetotropicity of five-membered heterocyclic molecules
LAZZERETTI, Paolo
2007
Abstract
Ab initio methods have been employed toobtainmodels for the current density field induced in theelectrons of pentatomic cyclic molecules C4H4X, withX = CH2, NH, O, S, PH, and AsH, in the presence of astatic, homogeneous magnetic field normal to the planecontaining the four ring carbon atoms. Thesemodels areexpected to provide simple and valid tools to assess themagnetotropism of these compounds and to interprettheir magnetic response.
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