Novel azaborastannylenes by DFT

Abstract

We have reached novel borastannylenes with an unprecedented common frame work that can accommodate up to five nitrogen heteroatoms. All species appear as ground state minima on their energy surface, for showing no negative force constant. Singlets 7-boratricyclo[1.1.1.01,7.07,3.07,5]hexa-2-stannylenes (1s-20s) are ground states and more stable than their corresponding triplets (1t-20t). They are compared and contrasted with respect to their geometrical parameters, stability (ΔΕs-t), heat of hydrogenation (ΔEH), nucleophilicity (N), electrophilicity (ω), and isodesmic reactions at B3LYP/AUG-cc-pVTZ//B3LYP/6–311++G** level of theory. The highest stability belong to the singlet 1,3-diaza-7-boratricyclo[1.1.1.01,7.07,3.07,5]hexa-2-stannylene (5) which shows the highest value of ΔEs-t. Boracyclics singlet 1,4,6-triaza-7-boratricyclo[1.1.1.01,7.07,3.07,5]hexa-2-stannylene (14s) with coordinate covalent bond between nitrogen and stannylene center and 1,4,5,6-teraaza-7-boratricyclo[1.1.1.01,7.07,3.07,5]hexa-2-stannylene (18s) with high LPN → LP*Sn interactions have low ω. Also, the highest band gap (ΔΕHOMO–LUMO) belong to theirs. Our investigation introduces novel stannylene with possible applications in chemistry such as semiconductors, cumulated multi-dentate legends, etc.