Nonconventional hydrogen bonds: a theoretical study of [uracil-L](-) (L = F, Cl, Br, I, Al, Ga, In) complexes.
The interaction of L (-) (L = F, Cl, Br, I, Al, Ga and In) with a uracil molecule has been studied with B3LYP density-functional geometry optimizations and electron-propagator calculations of vertical electron detachment energies. Because the extra electron of the anion is localized on L, nonconventional hydrogen bonds are formed. The interactions of halide anions with uracil are similar to the interactions of uracil with Cu (-), Ag (-) and Au (-) that were reported previously. Whereas halide and transition metal anion complexes with uracils are singlets, the anions formed with Al, Ga and In are triplets. Vertical electron detachment energies (VEDEs) are higher for (uracil-L) (-) than the analogous values for isolated L (-) anions. Predicted VEDEs are assigned to Dyson orbitals that may be localized on L (-) or uracil.
Martínez
Ana
A
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Ciudad Universitaria P.O. Box 70-360, Coyoacán, 04510 México, D.F. México. martina@iim.unam.mx
Dolgounitcheva
O
O
Zakrzewski
V G
VG
Ortiz
J V
JV
D003198:Computer Simulation; D006219:Halogens / Q000737:chemistry*; D006860:Hydrogen Bonding; D006865:Hydrogenation; D008024:Ligands; D008956:Models, Chemical; D028561:Transition Elements / Q000737:chemistry*; D014498:Uracil / Q000737:chemistry*
D006219:Halogens; D008024:Ligands; D028561:Transition Elements; D014498:Uracil