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Preparation of Stable Bicyclic Aziridinium Ions and Their Ring-Opening for the Synthesis of Azaheterocycles
Published on: August 22, 2018
Unexplored Isomerization Pathways of Azobis(benzo-15-crown-5): Computational Studies on a Butterfly Crown Ether
Dilawar Singh Sisodiya1, Sk Musharaf Ali2, Anjan Chattopadhyay1
1Department of Chemistry, Birla Institute of Technology and Science (BITS), Pilani, K.K. Birla Goa Campus, Zuarinagar 403726, India.
Abstract:
Computational studies on trans → cis and cis → trans isomerizations of photoresponsive azobis(benzo-15-crown-5) have been reported in this work. The photoexcited ππ* state (S2) of the trans isomer relaxes through the planar S2 minimum and the planar S2/S1 conical intersection (both situated around 9 kcal/mol below the vertically excited S2 state) arising along the N═N stretching coordinate. The nπ* state (S1) of this isomer has both planar and rotated (clockwise and anticlockwise) minima, which may lead to a torsional conical intersection (S0/S1) geometry having a
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