Dicyanogermylenes: a tale of isomers and interconversions.

A systematic investigation is carried out using the B3LYP, BLYP, and BHLYP functionals and MP2 level of theory to characterize the low-lying electronic singlet and triplet GeC2N2 isomers. The basis sets used are of double-ζ plus polarization quality with additional s- and p-type diffuse functions, DZP++. Three bent isomers Ge(CN)2, CNGeCN, and Ge(NC)2 are located on the singlet and triplet potential energy surfaces.

Trends in σ-hole strengths and interactions of F3MX molecules (M = C, Si, Ge and X = F, Cl, Br, I).

It is well-established that many covalently-bonded atoms of Groups IV-VII have directionally-specific regions of positive electrostatic potential (σ-holes) through which they can interact with negative sites. In the case of Group VII, this is called "halogen bonding." We have studied two series of molecules: the F3MX and, for comparison, the H3MX (M = C, Si and Ge; X = F, Cl, Br and I).

Stannylenes: structures, electron affinities, ionization energies, and singlet-triplet gaps of SnX2/SnXY and XSnR/SnR2/RSnR′ species (X; Y = H, F, Cl, Br, I, and R; R' = CH3, SiH3, GeH3, SnH3).

Systematic computational studies of stannylene derivatives SnX(2)/SnXY and XSnR/SnR(2)/RSnR' were carried out using density functional theory. The basis sets used for H, F, Cl, Br, C, Si, and Ge atoms are of double-ζ plus polarization quality with additional s- and p-type diffuse functions, denoted DZP++. For the iodine and tin atoms, the Stuttgart-Dresden basis sets, with relativistic small-core effective core potentials (ECP), are used.

Germylenes: structures, electron affinities, and singlet-triplet gaps of the conventional XGeCY(3) (X = H, F, Cl, Br, and I; Y = F and Cl) species and the unexpected cyclic XGeCY(3) (Y = Br and I) systems.

A systematic investigation of the X-Ge-CY(3) (X = H, F, Cl, Br, and I; Y = F, Cl, Br, and I) species is carried out using density functional theory. The basis sets used for all atoms (except iodine) in this work are of double-ζ plus polarization quality with additional s- and p-type diffuse functions, and denoted DZP++. Vibrational frequency analyses are performed to evaluate zero-point energy corrections and to determine the nature of the stationary points located.

Quantum mechanical modeling for the GeX(2)/GeHX + GeH(4) reactions (X = H, F, Cl, and Br).

A systematic theoretical investigation was carried out to study the reactions of various germylenes with germane. Molecular structures of the reactants (GeX(2) and GeHX, where X = H, F, Cl and Br) plus GeH(4), transition states, and products have been optimized to understand the effects of halo-substituted germylenes. The basis set used is of double-zeta plus polarization quality with additional s- and p-type diffuse functions.

Germylene energetics: electron affinities and singlet-triplet gaps of GeX(2) and GeXY species (X, Y = H, CH(3), SiH(3), GeH(3), F, Cl, Br, I).

A systematic investigation of the GeX(2) and GeXY species was carried out using the popular DFT functionals BLYP, B3LYP, and BHHLYP. Predicted are the singlet-triplet energy gaps and four types of neutral-anion separations: adiabatic electron affinity (EA(ad)), zero-point vibrational energy corrected EA(ad(ZPVE)), vertical electron affinity (EA(vert)), and vertical detachment energy. The basis sets used for all atoms in this work are of double-zeta plus polarization quality with additional s- and p-type diffuse functions denoted DZP++, except for iodine where the 6-311G(d,p) basis set is used.