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