Quantum chemical study of the C-spiro-O bond dissociation in spiropyran moleculesстатья
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Дата последнего поиска статьи во внешних источниках: 23 декабря 2016 г.
Аннотация:To study the possibility of photochromic transformations in the crystals of bifunctional compounds, quantum chemical B3LYP/6-31G(d) calculations of the C-spiro-O bond dissociation energies were carried out with the Gaussian-03 program for two dissimilar neutral spiropyrans (Sp) and three cations of their salts in the singlet ground state. For C-spiro-O bond dissociation in the cations Sp (+) and the neutral systems SpI consisting of Sp (+) and I-, the energy barriers do not exceed 10 kcal mol(-1), increasing when moving from the cations Sp (+) to the neutral systems SpI. The changes in the HOMO and LUMO energies when going from the closed to open form of the cations Sp (+) correlate with the energy barriers to the corresponding C-spiro-O bond dissociations.