Thermochromism of overcrowded bistricyclic aromatic enes (BAEs). A theoretical study

P. Ulrich Biedermann; J. J. Stezowski; I. Agranat

Thermochromism of overcrowded bistricyclic aromatic enes (BAEs). A theoretical study

P. Ulrich Biedermann
, J. J. Stezowski
, I. Agranat^*

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

A criterion for thermochromism has been derived from ab initio DFT B3LYP/6-31G* calculations of the anti-folded, syn-folded and twisted conformations of thermochromic and non-thermochromic overcrowded bistricyclic aromatic enes (BAEs) 1-8: The thermochromic species is the twisted conformation, a necessary condition being a small energy difference, < 30 kJ mol^-1, between the global minimum anti-folded and the thermochromic conformations.

Original language	English
Pages (from-to)	954-955
Number of pages	2
Journal	Chemical Communications
Issue number	11
State	Published - 7 Jun 2001

Cite this

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abstract = "A criterion for thermochromism has been derived from ab initio DFT B3LYP/6-31G* calculations of the anti-folded, syn-folded and twisted conformations of thermochromic and non-thermochromic overcrowded bistricyclic aromatic enes (BAEs) 1-8: The thermochromic species is the twisted conformation, a necessary condition being a small energy difference, < 30 kJ mol-1, between the global minimum anti-folded and the thermochromic conformations.",

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AU - Agranat, I.

PY - 2001/6/7

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N2 - A criterion for thermochromism has been derived from ab initio DFT B3LYP/6-31G* calculations of the anti-folded, syn-folded and twisted conformations of thermochromic and non-thermochromic overcrowded bistricyclic aromatic enes (BAEs) 1-8: The thermochromic species is the twisted conformation, a necessary condition being a small energy difference, < 30 kJ mol-1, between the global minimum anti-folded and the thermochromic conformations.

AB - A criterion for thermochromism has been derived from ab initio DFT B3LYP/6-31G* calculations of the anti-folded, syn-folded and twisted conformations of thermochromic and non-thermochromic overcrowded bistricyclic aromatic enes (BAEs) 1-8: The thermochromic species is the twisted conformation, a necessary condition being a small energy difference, < 30 kJ mol-1, between the global minimum anti-folded and the thermochromic conformations.

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Thermochromism of overcrowded bistricyclic aromatic enes (BAEs). A theoretical study

Abstract

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