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Cover Image, Volume 113, Issue 15 International Journal of Quantum Chemistry 113

Version of Record online: 18 JUN 2013 | DOI: 10.1002/qua.24498

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Structural and electronic properties of a molecule dictate their potential photochemical activity. Generally, time-dependent density functional theory (TD-DFT) and DFT are used to calculate charge-transfer properties and conformation of the ground-state structure of these molecules. In the work by Michael B. Tsinberg, Rohith Chindam, and Jonathan D. Gough on page 1949 these methods are effectively applied to the study of excited-state properties and the ground-state structure of indolylfulgides. The degree of spatial overlap of the occupied and virtual molecular orbitals involved in the S1 transition quantitatively assessed their charge-transfer character and is qualitatively useful in measuring their photochromic activity. The cover image shows an indolylfulgide and one of the molecular orbitals important for assessing its photochromic activity.

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