Effect of packing and tilt on the rotational barriers of an amino, nitro-substituted phenylene ethynylene trimer.
J Phys Chem B
; 109(18): 9059-65, 2005 May 12.
Article
em En
| MEDLINE
| ID: mdl-16852078
ABSTRACT
Rotational potentials are computed for heptamers and nonamers of an amino, nitro-substituted phenylene ethynylene trimer molecule. A herringbone and a parallel-slipped packing arrangement are considered. The effect of tilting the molecules with respect to the surface as well as the effect of the gold support are also taken into account. The herringbone structure with the molecules perpendicular to the surface has a low rotational barrier (2 kcal/mol). Tilting the molecules by 30 degrees increases the rotational barriers significantly (16 kcal/mol). The parallel-slipped structure has rotational barriers of 7 kcal/mol. Including the effect of the gold support increases the rotational barriers for tilted molecules but has little effect on perpendicular molecules.
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01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Phys Chem B
Assunto da revista:
QUIMICA
Ano de publicação:
2005
Tipo de documento:
Article
País de afiliação:
Estados Unidos