Geometrical, electrical, and energetic parameters of hetero-disubstituted cumulenes and polyynes in the presence and absence of the external electric field

Abstract Cumulenes and polyynes have the potential to be applied as linear, sp -hybridized, one-dimensional all-carbon nanowires in molecular electronics optoelectronics. The delocalization conductivity descriptors of two ?-conjugated systems, heterodisubstituted with NO 2 , CN, NH OH groups, were studied using B3LYP, B3LYP/D3, CAM-B3LYP, ?B97XD DFT functionals, combined aug-cc-pVTZ basis set. Three independent types descriptors, based on geometry (the HOMA index), electrical properties (trace polarizability tensor), energetic HOMO-LUMO energy gap) shown mutually correlated provided concordant indication that communication through cumulene chain was considerably better than polyyne one. can tuned by substituents significantly different ?-electron donor-acceptor well external electric field directed along carbon chain.