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? - Research portal of Justus Liebig University Giessen:

Journal article

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?

Authors list: Xie, YM; Schreiner, PR; Schaefer, HF; Li, XW; Robinson, GH

Publication year: 1998

Pages: 114-122

Journal: Organometallics

Volume number: 17

Issue number: 1

ISSN: 0276-7333

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

Publisher: 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.

Authors/Editors

- Uni.-Prof. Dr. Peter Richard Schreiner, PhD

Citation Styles

Harvard Citation style: 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 Citation style: 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