Formation of Chiral Photopyridones by Host-Guest Interaction and Molecular Orbital Analysis of the Energy and Stereochemical Changes

Molecular Simulation of Potential Energies, Steric Changes and Substituent Effects in Photochromic Cyclization/Cycloreversion of Three Kinds of Dithienylethenes by MOPAC-PM6 Method

“…3-Normal type (N-), 5 2-Inverse type (I-) , [11][12][13] DFT B3LYP/6-31G (d) CASSCF (10,10) 6 π [9] MOPAC-PM6 [14,15] Rcc ab initio 7, 8 2 MOPAC-PM6 SCIGRESS MO Compact 1.0.6 ( ( )) FMVA54GR [15] (PM6 EF PRECISE SINGLET EXCITED OPEN (2,2)) [5,6] (RCC) 0…”