Potential surfaces for the as yet unknown mol. 1,4-dihydropyrazine I have been calcd. by the MNDO method. The configurations at the nitrogen atoms and the folding angle of the six-membered ring in its boat conformation were chosen as crit. geometrical variables. Nitrogen and ring inversion barriers were rather small, and geometry optimization yielded a shallow energy min. at a flat boat conformation with diequatorial N-hydrogens. The MNDO geometry optimization was also applied to the radical cation I°+ and to the dication I2+, both of which were calcd. to be planar. The results are discussed with respect to effects in related cyclic systems. on SciFinder(R)
%0 Journal Article
%1 Kaim.1984k
%A Kaim, Wolfgang.
%D 1984
%J Journal of Molecular Structure: THEOCHEM
%K conformation dihydropyrazine dihydropyrazine;MO dihydropyrazine;geometry dihydropyrazine;potential energy surface
%N 3-4
%P 277--286
%R 10.1016/0166-1280(84)80011-1
%T The molecular geometry of the elusive 1,4-dihydropyrazine. An MNDO study
%V 18
%X Potential surfaces for the as yet unknown mol. 1,4-dihydropyrazine I have been calcd. by the MNDO method. The configurations at the nitrogen atoms and the folding angle of the six-membered ring in its boat conformation were chosen as crit. geometrical variables. Nitrogen and ring inversion barriers were rather small, and geometry optimization yielded a shallow energy min. at a flat boat conformation with diequatorial N-hydrogens. The MNDO geometry optimization was also applied to the radical cation I°+ and to the dication I2+, both of which were calcd. to be planar. The results are discussed with respect to effects in related cyclic systems. on SciFinder(R)
@article{Kaim.1984k,
abstract = {Potential surfaces for the as yet unknown mol. 1,4-dihydropyrazine I have been calcd. by the MNDO method. The configurations at the nitrogen atoms and the folding angle of the six-membered ring in its boat conformation were chosen as crit. geometrical variables. Nitrogen and ring inversion barriers were rather small, and geometry optimization yielded a shallow energy min. at a flat boat conformation with diequatorial N-hydrogens. The MNDO geometry optimization was also applied to the radical cation I°+ and to the dication I2+, both of which were calcd. to be planar. The results are discussed with respect to effects in related cyclic systems. [on SciFinder(R)]},
added-at = {2019-07-15T13:41:23.000+0200},
author = {Kaim, Wolfgang.},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2cd67392e65742d07c00ee67710dbd176/b_schwederski},
doi = {10.1016/0166-1280(84)80011-1},
interhash = {5ec997398236d65a76ec14ab99c23aab},
intrahash = {cd67392e65742d07c00ee67710dbd176},
issn = {0166-1280},
journal = {Journal of Molecular Structure: THEOCHEM},
keywords = {conformation dihydropyrazine dihydropyrazine;MO dihydropyrazine;geometry dihydropyrazine;potential energy surface},
number = {3-4},
pages = {277--286},
timestamp = {2019-07-15T11:42:10.000+0200},
title = {The molecular geometry of the elusive 1,4-dihydropyrazine. An MNDO study},
volume = 18,
year = 1984
}
