期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 111, 期 4, 页码 848-857出版社
WILEY
DOI: 10.1002/qua.22869
关键词
gauge-including magnetically induced currents; biphenyl; aromaticity; phenol-imidazole; open shell
类别
资金
- Academy of Finland
- Sigrid Juselius Foundation
- Nordic Centre of Excellence in Computational Chemistry (NCoECC) [NordForsk 070253]
Magnetically induced current densities and molecular structures for molecules consisting of two conjugated rings formally connected by a single bond have been studied at correlated ab initio and density functional theory levels. The molecular structures and magnetically induced current densities were calculated for the lowest singlet and triplet states of biphenyl, bicyclobutadiene, phenyl-cyclobutadiene, and crosslinked phenol-imidazole, which is a model system for the crosslinked histidine-tyrosine found in heme-copper oxidases. Gauge-origin independent current densities were obtained by using the gauge-including magnetically induced current method. The lowest triplet states have a significantly shorter bond between the conjugated rings and generally a more planar structure when compared with the singlet ground state. The shorter bond distance between the conjugated rings indicates a pi-electron delocalization between the rings. Current-density calculations show that the singlet states sustain ring currents mainly in the individual rings. The calculations also suggest that the shorter crosslink between the rings in the triplet states is accompanied with an increased current delocalization over the connected rings. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 848-857,2011
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