TY - JOUR
T1 - Thermochromism of overcrowded bistricyclic aromatic enes (BAEs). A theoretical study
AU - Ulrich Biedermann, P.
AU - Stezowski, J. J.
AU - Agranat, I.
PY - 2001/6/7
Y1 - 2001/6/7
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.
UR - http://www.scopus.com/inward/record.url?scp=0035822058&partnerID=8YFLogxK
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AN - SCOPUS:0035822058
SN - 1359-7345
SP - 954
EP - 955
JO - Chemical Communications
JF - Chemical Communications
IS - 11
ER -