Highly delocalised molecular orbitals in boron-, carbon- and nitrogen-based linear chains: a DFT study

Abstract

In the present work a comparison of the electronic structures of the Linear carbon chains (LCC) with Boron linear chains (BnH2 and BnH4) and boron–nitrogen linear chains (Bn/2Nn/2H2 and Bn/2Nn/2H4) is made using B97X-D/6-311++G** level of theory. BnH2 and BnH4 show comparatively more delocalised molecular orbitals and lower electron densities than CnH2 and CnH4. CnH2 and CnH4 show much more efficient charge delocalisation than the other chains. For the first time it is reported that BnH4 chains also show helical molecular orbitals for n = 2,6,10. Modification of the helical orbitals of the cumulene chains was observed upon the introduction of boron atoms.