화학공학소재연구정보센터
Chemical Physics Letters, Vol.364, No.3-4, 259-266, 2002
Pseudo-pi currents: rapid and accurate visualisation of ring currents in conjugated hydrocarbons
An inexpensive method for accurate simulation of pi contributions to ring currents is proposed. A conjugated carbon framework is formally replaced by a set of hydrogen atoms bearing single Is (STO-3G) orbitals. Calculation, with the ipsocentric CTOCD-DZ method, of the in-plane a current density induced by a perpendicular magnetic field then gives a close numerical match to the out-of-plane pi current density of the original carbon system at a height of 1 bohr. This 'pseudo-pi method depends on the one-to-one correspondence in symmetry between a and it orbitals and is capable of reproducing the general pattern of pi current, its specific features and its orbital decomposition for polycyclic hydrocarbon systems. (C) 2002 Elsevier Science B.V. All rights reserved.