RT Journal Article
T1 Theoretical Study of Imidazole···NO Complexes
A1 Crespo-Otero, Rachel
A1 Bravo-Rodríguez, Kenny
A1 Suardíaz Delrío, Reynier
A1 Montero, Luis
A1 García de la Vega, José
AB A set of weak complexes between imidazole (Imi) and nitric oxide (NO) were calculated with UMP2/6-31++G(d,p) and UMP2/6-311++G(2d,2p) levels of theory. Planar and nonplanar geometries were considered. Complexes of NO and protonated imidazole (ImiH+) were also studied due to the biological important effect of Imi protonation. It was found that ring protonation increases the stability of planar complexes and does not affect significantly nonplanar complexes. The Z−H···XY (Z = C, N and X, Y = N, O) interactions resulted as hydrogen bonds according to Koch and Popelier criteria based on AIM theory. Charge transfer was also found very important for complex stabilization within our theoretical framework. Planar NO···ImiH+ complexes are more stable than those obtained with neutral Imi.
PB ACS
SN 1089-5639
YR 2009
FD 2009
LK https://hdl.handle.net/20.500.14352/94016
UL https://hdl.handle.net/20.500.14352/94016
LA eng
NO Rachel Crespo-Otero, Kenny Bravo-Rodríguez, Reynier Suardíaz, Luis A. Montero, and José M. García de la VegaThe Journal of Physical Chemistry A 2009 113 (52), 14595-14605DOI: 10.1021/jp9042733
NO Ministerio de Asuntos Exteriores, Unión Europea y Cooperación (España)
DS Docta Complutense
RD 15 abr 2025