caa a22 4500 605488487 CHVBK 20210128100455.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00214-015-1620-z doi (NATIONALLICENCE)springer-10.1007/s00214-015-1620-z Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers [Elektronische Daten] [Nicolás Ramos-Berdullas, Ana Graña, Marcos Mandado] It is well recognized that chemical properties such as aromaticity influence strongly the transport of electrons within a molecule. Since these properties are calculated from equilibrium wave functions, methods relying on equilibrium electronic distributions to determine the electron transport, such as those stemmed from the energy-time uncertainty relation, may be suitable to connect chemical concepts and electron transport. Here, we explore the relation of molecular conductance with the electric response and aromatic stabilization of molecular junctions formed with chains of polybenzenoid units attached to gold atoms through unsaturated methylene carbons. We have found that voltage dependence of conductance stems from the amount of electrons promoted by the electric potential from occupied to virtual molecular orbitals. We also show that aromaticity assists the electron transport when it arises from resonant polarized structures. Otherwise, aromaticity decreases electron transport as reported in previous theoretical and experimental works. Springer-Verlag Berlin Heidelberg, 2015 Molecular conductors nationallicence Electron transport nationallicence Aromaticity nationallicence Quantum chemistry nationallicence Ramos-Berdullas Nicolás Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s/n, 36310, Vigo, Spain aut Graña Ana Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s/n, 36310, Vigo, Spain aut Mandado Marcos Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s/n, 36310, Vigo, Spain aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/2(2015-02-01), 1-13 1432-881X 134:2<1 2015 134 214 https://doi.org/10.1007/s00214-015-1620-z text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1620-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Ramos-Berdullas Nicolás Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s/n, 36310, Vigo, Spain aut NATIONALLICENCE 700 1- Graña Ana Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s/n, 36310, Vigo, Spain aut NATIONALLICENCE 700 1- Mandado Marcos Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s/n, 36310, Vigo, Spain aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/2(2015-02-01), 1-13 1432-881X 134:2<1 2015 134 214