Structure of indoline spiropyrans containing a fused coumarin fragment: Quantum-chemical investigation

Pleiades Publishing Ltd - Tập 47 - Trang 1742-1745 - 2011
A. D. Dubonosov1, O. G. Nikolaeva2, A. V. Tsukanov1, A. G. Starikov1, V. A. Bren’2, V. I. Minkin1,2
1Southern Scientific Centre of Russian Academy of Sciences, Rostov-on-Don, Russia
2Research Institute of Physical and Organic Chemistry at the Southern Federal University, Rostov-on-Don, Russia

Tóm tắt

In order to examine the way of fusion of the coumarin fragment to the 2H-pyran part of indoline spiropyrans the relative stability was estimated of the cyclic and merocyanine forms by means of calculations in the framework of DFT in B3LYP/6-31G(d,p) approximation. In agreement with the experimental data the relative stabilization of the spirocyclic isomer correlates with the length of the bond where the fusion occurs.

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