TY - JOUR
T1 - Overcrowded enes of the tricycloindane-1,3-dione series
T2 - Interplay of twisting, folding and pyramidalization
AU - Stezowski, John J.
AU - Biedermann, P. Ulrich
AU - Hildenbrand, Thomas
AU - Dorsch, John A.
AU - Eckhardt, Craig J.
AU - Agranat, Israel
PY - 1993
Y1 - 1993
N2 - MNDO-PM3 calculations have revealed three low energy conformations for the overcrowded ene 2-(thioxanthen-9-ylidene)indane-1,3-dione 2, two of which, a syn-pyramidalized Cs conformer (yellow solvated crystals) and a C1 folded-twisted conformer (orange unsolvated crystals), were characterized by single crystal X-ray diffraction techniques, and a C 2 twisted, non-pyramidalized conformer, which may be present in the thermochromic deep-red crystals obtainable by sublimation at T > 140°C.
AB - MNDO-PM3 calculations have revealed three low energy conformations for the overcrowded ene 2-(thioxanthen-9-ylidene)indane-1,3-dione 2, two of which, a syn-pyramidalized Cs conformer (yellow solvated crystals) and a C1 folded-twisted conformer (orange unsolvated crystals), were characterized by single crystal X-ray diffraction techniques, and a C 2 twisted, non-pyramidalized conformer, which may be present in the thermochromic deep-red crystals obtainable by sublimation at T > 140°C.
UR - http://www.scopus.com/inward/record.url?scp=37049070350&partnerID=8YFLogxK
U2 - 10.1039/C39930000213
DO - 10.1039/C39930000213
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AN - SCOPUS:37049070350
SN - 0022-4936
SP - 213
EP - 215
JO - Chemical Communications
JF - Chemical Communications
IS - 3
ER -