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In the present work a comparison of the electronic structures of the Linear carbon chains (LCC) with Boron linear chains (B n H 2  and B n H 4 ) and boron–nitrogen linear chains (B n/2 N n/2 H 2  and B n/2 N n/2 H 4 ) is made usingB97X-D/6-311++G** level of theory. B n H 2  and B n H 4  show comparatively more delocalised molecular orbitals and lower electron densities than C n H 2  and C n H 4 . C n H 2  and C n H 4  show much more efficient charge delocalisation than the other chains. For the first time it is reported that B n H 4  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.

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