Investigation of the Electronic Structure of the Naphthalene Molecule and Its Radicals

Abstract

Методом DFT B3LYP 6-311++G(3df,3pd) найдено распределение электронной плотности молекулы нафталина свободных радикалов - нафталил-1 и нафталил-2. В рамках квантовой теории атомов в молекуле (QTAIM) проведено исследование внутреннего строения выбранных соединений. Выявлены особенности строения радикалов, относительно места отрыва водорода. The DFT B3LYP 6-311++G(3df,3pd) method has been used to find the electron density distribution of the naphthalene molecule of its free radicals - naphthalyl-1 and naphthalyl-2. Within the framework of the quantum theory of atoms in a molecule (QTAIM), the internal structure of the selected compounds was studied. Geometric features of the structure of radicals relative to the place of hydrogen separation are revealed.