Estimating structure, stability, and electronic properties on halogenated derivatives of 2-germabicyclo[1.1.1.]pentane-2-ylidenes at density functional theory.

In this computational survey, substituent effects of group 17 on the stability (singlet-triplet energy gaps, ΔE) and reactivity of singlet (s) and triplet (t) forms of 2-germabicyclo[1.1.1.

Substitution effects on novel bicyclo[2.2.1]hepta-7-silylenes by DFT.

Substitution effects on stability (ΔΕ) of novel singlet and triplet forms of bicyclo[2.2.1]hepta-7-silylenes are compared and contrasted, at B3LYP/6-311++G** level of theory.

A theoretical investigation into novel germylenes: effects of nitrogen substitution on stability and multiplicity.

The effects of substituting nitrogen atoms on the stability of novel singlet (s) and triplet (t) forms of germylenes (1-20) are compared and contrasted, at B3LYP/AUG-cc-pVTZ level of theory. Every one of the 40 new divalents scrutinized appears as a minimum on its energy surface, for showing no negative force constant. Also, every singlet (1-20) appears more stable than its corresponding triplet (1-20).