TY - JOUR
T1 - ESTUDIO TEORICO DE LA SEMICONDUCTIVIDAD DE ALGUNOS ADUCTOS DIELS-ALDER DEL C60
AU - Sobarzo-Sanchez, Eduardo
AU - Gomez-Jeria, Juan S.
PY - 1999
Y1 - 1999
N2 - With the aim of explaining the donor-acceptor and the solid-state semiconductor properties displayed by the Diels-Alder adduct of the 4,5-dimethoxy-o-quinodimethane with C60 we carried out a semiempirical PM3 study of this system. The results show a lower energy gap between the HOMO and the LUMO than the one in C60. A different model for the solid-state interaction of these molecules is proposed. These results are employed to analyze the possible semiconductor properties of several Diels-Alder adducts of the C60 with substituted antracene. We suggest that the C60-2,3,6,7-tetraaminantracene adduct could be a possible semiconductor in solid state.
AB - With the aim of explaining the donor-acceptor and the solid-state semiconductor properties displayed by the Diels-Alder adduct of the 4,5-dimethoxy-o-quinodimethane with C60 we carried out a semiempirical PM3 study of this system. The results show a lower energy gap between the HOMO and the LUMO than the one in C60. A different model for the solid-state interaction of these molecules is proposed. These results are employed to analyze the possible semiconductor properties of several Diels-Alder adducts of the C60 with substituted antracene. We suggest that the C60-2,3,6,7-tetraaminantracene adduct could be a possible semiconductor in solid state.
KW - Antracene
KW - Diels-Alder adducts
KW - Fullerenes
KW - Semiconductivity
KW - Semiempirical calculations
UR - https://www.scopus.com/pages/publications/33750110685
M3 - Article
AN - SCOPUS:33750110685
SN - 0366-1644
VL - 44
SP - 191-XXI
JO - Boletin de la Sociedad Chilena de Quimica
JF - Boletin de la Sociedad Chilena de Quimica
IS - 2
ER -