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Cover Image, Volume 113, Issue 15
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24498
Subject(s) - photochromism , cover (algebra) , ground state , atomic orbital , periodic table , density functional theory , excited state , molecular orbital , charge (physics) , computer science , physics , molecule , chemistry , computational chemistry , materials science , atomic physics , nanotechnology , quantum mechanics , electron , mechanical engineering , engineering
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 S 1 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.