Тип публикации: статья из журнала
Год издания: 2015
Идентификатор DOI: 10.1142/S108842461550056X
Ключевые слова: hyperpolarizabilities, dispersion interaction, finite field method, cumulative atomic multipole moments formalism
Аннотация: The nonlinear optical properties of four supramolecular dyads consisting of fullerene C-60 non-covalently bonded to porphyrin, porphyrazine, tetrabenzoporphyrin and phthalocyanine were investigated by calculating their electronic polarizability and first-and second-order hyperpolarizabilities using the finite field method and the dПоказать полностьюensity functional theory with the Grimme dispersion correction. Large first-and second-order hyperpolarizabilities result in nonlinear dependence of the polarization of dyads on the strength of external electric field. The increase in the size of the pi-conjugated electron system of the porphyrin analogs leads to the increase of the polarizability and first-and second-order hyperpolarizabilities of the dyads. The absence of the covalent bonds between the components of the dyads prevents the field-induced electron transfer from porphyrin analogs to fullerene. The main reason for the nonlinear behavior of the polarization of dyads is the mutual polarization of fullerene and porphyrin analogs amplified by the external electric field.
Журнал: JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
Выпуск журнала: Vol. 19, Is. 7
Номера страниц: 838-844
ISSN журнала: 10884246
Место издания: HACKENSACK
Издатель: WORLD SCI PUBL CO INC