The structural and electronic properties of a photochromic molecule dictate their potential photochemical activity. To gain insight into these influences, the ground-state structure and excited state properties of six indolylgulgides were calculated using several time dependent-density functional theory (DFT) (TD-DFT)//DFT methods, second-order M⊘ller–Plesset (MP2), and CIS(D). These methods simulated the charge-transfer properties and the conformation of the ground-state structure for each molecule. Generally, TD-DFT accurately simulated the expected charge-transfer state. The degree of spatial overlap of the occupied and virtual molecular orbitals involved in the S1 transition of indolylfulgides quantitatively assessed their charge-transfer character and was qualitatively useful in assessing their photochromic activity. The M06, M06-2X, and M11 structures were quite similar to those calculated by MP2. Structural differences, similarities, and functional trends are compared and discussed. © 2013 Wiley Periodicals, Inc.
If you can't find a tool you're looking for, please click the link at the top of the page to "Go to old article view". Alternatively, view our Knowledge Base articles for additional help. Your feedback is important to us, so please let us know if you have comments or ideas for improvement.