On the existence and characteristics of π-beryllium bonds.

The existence of π-beryllium bonds explains the stability of the complexes between ethylene and acetylene and BeX2 (X = H, F, and Cl) derivatives. These linkers involve a significant charge transfer from the π(CC) bonding orbitals into the empty p orbitals of Be and to a much smaller degree into the σ(BeH)* antibonding orbitals. The significant deformation of the BeX2 moiety and the slight deformation of the unsaturated hydrocarbon result in distortion energies as high as the dissociation energy of the complex.

Small carbides of third-row main group elements: structure and bonding in C3X compounds (X = K-Br).

The molecular structures of third-row main group tricarbides C(3)X (X = K-Br) have been studied by quantum chemical methods. It is found that less electronegative elements (K, Ca, Ga, Ge) favor either fan or rhombic structures (resulting from side interactions with either linear or triangular C(3) units), whereas the more electronegative elements (As, Se, Br) favor linear or three-membered ring structures (resulting from σ-type interactions with either linear or triangular C(3) units). The predicted global minima are of fan type for C(3)K, rhombic for C(3)Ca, C(3)Ga, and C(3)Ge, linear for C(3)As and C(3)Se, and a three-membered ring for C(3)Br.