TY - JOUR
AU - Urushibata, Masahiro
AB - Ab initio molecular orbital calculations showed that fused five-membered heteroaromatics 1 (X=O, NH, S) could be slightly or almost equally stable relative to their isomers 2. The results suggest that the [6e/6p] triene conjugation is only a little in preference to (or in the balance with) the counteracting [6e/4p] and [6e/5p] conjugations. Kinetically, the isomers 2 were predicted from the qualitative orbital theory and the calculated HOMO energies to be more stable.
TI - Preference of [6e/4p], [6e/5p], and [6e/6p] Conjugations in Determining Relative Stabilities of Fused Five-Membered Heteroaromatic Isomers
JF - Bulletin of the Chemical Society of Japan
DO - 10.1246/bcsj.63.3117
DA - 2006-06-05
UR - https://www.deepdyve.com/lp/oxford-university-press/preference-of-6e-4p-6e-5p-and-6e-6p-conjugations-in-determining-Tf0uBz0qZf
SP - 3117
EP - 3121
VL - 63
IS - 11
DP - DeepDyve
ER -