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Ring currents in benzo- and benzocyclobutadieno-annelated biphenylene derivatives

(2015) CHEMPHYSCHEM. 16(1). p.216-222
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Abstract
The effect of benzo and benzocyclobutadieno annelation on the current density induced in a series of biphenylene deriva- tives is examined at the B3LYP/cc-pVDZ level of theory, by using the CTOCD-DZ method. Angular benzo annelation in- creases, whereas linear benzo annelation decreases the intensi- ty of paratropic (antiaromatic) current density along the four-membered ring of biphenylene. The opposite effect is found for benzocyclobutadieno annelation. It is shown that the extent of local aromaticity of the four-membered ring in biphe- nylene congeners can vary from highly antiaromatic to nonaro- matic, as a result of different modes of annelation.
Keywords
density functional calculations, hydrocarbons, aromaticity, magnetic properties, polycycles, MOLECULAR MAGNETIC-PROPERTIES, CURRENT-DENSITY, CYCLIC CONJUGATION, CHEMICAL-SHIFTS, PCP-RULE, AROMATICITY, HYDROCARBONS, ELECTRON, SYSTEMS, PHENYLENES

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Citation

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Chicago
Radenkovic, Slavko, Jelena Tošović, Remco Havenith, and Patrick Bultinck. 2015. “Ring Currents in Benzo- and Benzocyclobutadieno-annelated Biphenylene Derivatives.” Chemphyschem 16 (1): 216–222.
APA
Radenkovic, S., Tošović, J., Havenith, R., & Bultinck, P. (2015). Ring currents in benzo- and benzocyclobutadieno-annelated biphenylene derivatives. CHEMPHYSCHEM, 16(1), 216–222.
Vancouver
1.
Radenkovic S, Tošović J, Havenith R, Bultinck P. Ring currents in benzo- and benzocyclobutadieno-annelated biphenylene derivatives. CHEMPHYSCHEM. 2015;16(1):216–22.
MLA
Radenkovic, Slavko, Jelena Tošović, Remco Havenith, et al. “Ring Currents in Benzo- and Benzocyclobutadieno-annelated Biphenylene Derivatives.” CHEMPHYSCHEM 16.1 (2015): 216–222. Print.
@article{5831288,
  abstract     = {The effect of benzo and benzocyclobutadieno annelation on the current density induced in a series of biphenylene deriva- tives is examined at the B3LYP/cc-pVDZ level of theory, by using the CTOCD-DZ method. Angular benzo annelation in- creases, whereas linear benzo annelation decreases the intensi- ty of paratropic (antiaromatic) current density along the four-membered ring of biphenylene. The opposite effect is found for benzocyclobutadieno annelation. It is shown that the extent of local aromaticity of the four-membered ring in biphe- nylene congeners can vary from highly antiaromatic to nonaro- matic, as a result of different modes of annelation.},
  author       = {Radenkovic, Slavko and To\v{s}ovi\'{c}, Jelena and Havenith, Remco and Bultinck, Patrick},
  issn         = {1439-4235},
  journal      = {CHEMPHYSCHEM},
  keyword      = {density functional calculations,hydrocarbons,aromaticity,magnetic properties,polycycles,MOLECULAR MAGNETIC-PROPERTIES,CURRENT-DENSITY,CYCLIC CONJUGATION,CHEMICAL-SHIFTS,PCP-RULE,AROMATICITY,HYDROCARBONS,ELECTRON,SYSTEMS,PHENYLENES},
  language     = {eng},
  number       = {1},
  pages        = {216--222},
  title        = {Ring currents in benzo- and benzocyclobutadieno-annelated biphenylene derivatives},
  url          = {http://dx.doi.org/10.1002/cphc.201402468},
  volume       = {16},
  year         = {2015},
}

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