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Photochromic Diarylethenes with Heterocyclic Aromatic Rings: Correlation between Thermal Bistability and Geometrical Characters of Transition States
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-6508-8355
Shanghai Univ Elect Power, Shanghai Key Lab Mat Protect & Adv Mat Elect Powr, Shanghai 200090, Peoples R China..
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2015 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 119, no 34, 9140-9147 p.Article in journal (Refereed) Published
Abstract [en]

We present a density functional theory study on the thermal bistability of a number of photochromic diarylethenes, with emphasis on the free energy barrier of the ground-state ring-opening process. We found that the free energy barrier is correlated with the geometrical and vibrational character of the transition state, in particular the distance between the two reactive carbon atoms, the out-of-plane angles of the methyl groups at the reactive carbon atoms, and the imaginary vibrational frequency. Based on these relationships we propose a linear fitting expression for the free energy barrier in terms of the three aforementioned transition-state quantities and obtained a correlation coefficient of R-2 = 0.971. In this way quantum chemical calculations may provide insight and structure property relationships, which can be applied in the development of novel photochromic materials.

Place, publisher, year, edition, pages
2015. Vol. 119, no 34, 9140-9147 p.
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-173771DOI: 10.1021/acs.jpca.5b04268ISI: 000360415400020PubMedID: 26267793ScopusID: 2-s2.0-84940395686OAI: diva2:855359

QC 20150921

Available from: 2015-09-21 Created: 2015-09-18 Last updated: 2015-09-21Bibliographically approved

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