Time-dependent density functional theory studies of the photoswitching of the two-photon absorption spectra in stilbene, metacyclophenadiene, and diarylethene chromophores

The Journal of Physical Chemistry. a
Aurora E Clark

Abstract

Photochromophores such as cis-stilbene (1a), metacyclophenadiene (2a), and the diarylethene 3a undergo photoinduced conrotatory opening and closing of a central bond and are currently being sought out as potential candidates for media within 3D optical information storage devices. Strong molecular two-photon absorption (inducing the reversible photoisomerization) is a necessary feature for this application due to the need for high 3D spatial resolution. Here, the one- and two-photon absorption (OPA and TPA) characteristics of the open- and closed-ring isomers of 1-3 have been investigated using time-dependent density functional theory. It was determined that the excited states populated by two-photon absorption were nearly 1 eV higher in energy than the lowest energy excited state populated by one-photon absorption. The electronic structures of the TPA and OPA accessed states were then compared utilizing natural transition orbital analysis. There, it was found that states excited by OPA had pipi* character about the C-C framework associated with the bond formation/scission of the central C-C bond. In contrast, the states populated by TPA have pipi* character along the C-C skeletal periphery, including phenyl excitations. It is ...Continue Reading

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Citations

Aug 13, 2011·ACS Applied Materials & Interfaces·Gheorghe LuchitaKevin D Belfield
Sep 11, 2007·The Journal of Chemical Physics·Jing HuangJinlong Yang
Jun 4, 2016·The Journal of Physical Chemistry. a·Josiah A BjorgaardSergei Tretiak
Mar 31, 2007·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Eric A PerpèteDenis Jacquemin
Apr 17, 2017·The Journal of Chemical Physics·Marc de WergifosseChristopher G Elles
Jan 1, 2008·Journal of Chemical Theory and Computation·Denis JacqueminCarlo Adamo
May 18, 2007·The Journal of Organic Chemistry·Martial Boggio-PasquaMichael A Robb
Jun 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Dong-Hui XuGanglong Cui
Nov 9, 2010·Journal of Chemical Theory and Computation·Claudine KatanSergei Tretiak
Mar 5, 2011·Journal of the American Chemical Society·Jie Bao, Peter M Weber
Sep 9, 2014·Journal of Chemical Theory and Computation·Agisilaos ChantzisDenis Jacquemin
Jun 8, 2007·The Journal of Physical Chemistry. a·Eric A PerpèteDenis Jacquemin

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