✍ Scribed by Rafie H. Abu-Eittah; Yahya M. Ibrahim
No coin nor oath required. For personal study only.
The electronic absorption spectra as well as molecular orbital (MO) calculations at the ab initio level of some 1,2-benzoquinone diazides have been studied. The results of spectral study support the open isomer over the closed one (1,2,3-oxadiazole derivative) and indicate the contribution of both the benzenoid and quinonoid structures to the molecule. Spectral results were confirmed by MO calculations. The results of the latter gave a lower total energy for a benzoquinone diazide than for 1,2,3-benzoxadiazole structure. Bond length and charge density indicate the contribution of both quinonoid and benzenoid structures for the studied compounds.
📜 SIMILAR VOLUMES
Possible isomers of Buckminsterfullerene derivatives C O and C O 60 2 60 3 are studied with the semiempirical quantum mechanical INDO method. The C O 60 2 isomer of C symmetry, where the epoxy oxygen atoms are on the 6᎐6 bond of a s hexagon, is found most stable. The C O isomer of C symmetry with a
Spectroscopic and theoretical studies of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane are presented. Molecular dynamics calculations were performed to scan the conformational space of the molecule. Density functional calculations were carried out on the stable conformers to obtain a better description of m