Journalartikel

Jahr der Veröffentlichung: 1998

Seiten: 114-122

Zeitschrift: Organometallics

Bandnummer: 17

Heftnummer: 1

ISSN: 0276-7333

DOI Link: https://doi.org/10.1021/om970719o

Verlag: American Chemical Society

Abstract: 
Ab initio and density functional (BHLYP, B3LYP, and BP86) quantum mechanical methods were applied to predict the structures, properties, and stabilities of HC-Ga(H)-CH, M[H-Ga-C(H)-GaH], [HGa-C(H)-GaH](-), HSi-Ga(H)-SiH, M[HGa-Si(H)-GaH], and [HGa-Si(H)-GaH](-)(M = Li, Na, K) three-membered ring systems. These structures derive from the previously theoretically and experimentally characterized parent homonuclear cyclogallenes M-2(GaH)(3). Basis sets of triple-zeta plus double polarization augmented with diffuse functions (TZ2P + diffuse) quality were employed at self-consistent field (SCF) and density functional levels of theory. Equilibrium geometries, harmonic vibrational frequencies, and chemical shifts are reported to facilitate experimental verification of the computed structures. All title compounds are minima and their geometries as well as their properties compare well with the cyclogallene three-membered ring compounds M-2(GaH)(3). Singly charged [HGa- Si(H)-GaH](-) and even neutral HSi-Ga(H)-SiH may well be feasible experimental targets. The large negative nucleus independent chemical shifts (NICS), used as a criterion for aromatic cyclic delocalization, suggest that all title compounds are aromatic.

Harvard-Zitierstil: Xie, Y., Schreiner, P., Schaefer, H., Li, X. and Robinson, G. (1998) Are heterocyclic 2 pi-electron aromatic systems HC-Ga(H)-CH, M[HGa-C(H)-GaH], [HGa-C(H)-GaH](-), HSi-Ga(H)-SiH, M[HGa-Si(H)-GaH] (M = Li, Na, and K), and [HGa-Si(H)-GaH](-) stable?, Organometallics, 17(1), pp. 114-122. https://doi.org/10.1021/om970719o

APA-Zitierstil: Xie, Y., Schreiner, P., Schaefer, H., Li, X., & Robinson, G. (1998). Are heterocyclic 2 pi-electron aromatic systems HC-Ga(H)-CH, M[HGa-C(H)-GaH], [HGa-C(H)-GaH](-), HSi-Ga(H)-SiH, M[HGa-Si(H)-GaH] (M = Li, Na, and K), and [HGa-Si(H)-GaH](-) stable?. Organometallics. 17(1), 114-122. https://doi.org/10.1021/om970719o