A Comparative Study of the Two Isomers of Bicalicene

References

• Yoshida, Z. “Novel pi Systems Possessing Cyclopropenylidene Moiety.” Pure Appl. Chem., 54 (1982): 1059–74.
   Web of Science ®Google Scholar
• Yonedo, S., M. Shibata, S. Kida, Z. Yoshida, Y. Kai, K. Miki, and N. Kasai, “A Novel Aromatic Hydrocarbon with 16 π-Electron Periphery.” Angew. Chem. Int. Ed. Engl. 23 (1984): 63–4.
   Web of Science ®Google Scholar
• Toyota, A. and T. Nakajima. “The Molecular-Symmetry Reduction in Some Cyclic Difulvalene Systems.” Chem. Lett. 11 (1982): 1049–52.
   Google Scholar
• Sugimoto, T., M. Shibata, S. Yoneda, Z. Yoshida, Y. Kai, K. Miki, N. Kasai, and T. Kobayashi. “Electronic Structure of Cyclic Bicalicenes.” J. Amer. Chem. Soc. 108 (1986): 7032–38.
   Web of Science ®Google Scholar
• Sugimoto, T. and Z. Yoshida. “Overall View of Cyclic Polycalicenyls.” Pure Appl. Chem. 62 (1990): 551–56.
   Web of Science ®Google Scholar
• Sugimoto, T., M. Sakaguchi, H. Ando, Y. Arai, T. Tanaka, Z. Yoshida, J. Yamauchi, A. A. Bothner-By, and M. Lisicki. “Unexpected Participation of an Excited Diradical: Structure in the Ground State of Cyclic Bicalicene.” J. Amer. Chem. Soc. 113 (1991): 3193–95.
   Web of Science ®Google Scholar
• Aihara, J. “Graph-Theoretical Analysis of the Cyclic Bicalicene Conjugated Systems.” Bull. Chem. Soc. Japan 64 (1991): 3454–56.
   Web of Science ®Google Scholar
• Oziminski, W. P., M. Palusiak, J. Dominikowska, T. M. Krygowski, R. W. A. Havenith, C. M. Gibson, and P. W. Fowler. “Capturing the Elusive Aromaticity of Bicalicene.” Phys. Chem. Chem. Phys. 15 (2013): 3286–93.
   PubMed Web of Science ®Google Scholar
• Mandado, M. and N. Ramos-Berdullas. “Tunable Aromaticity in Bicalicenes.” Phys. Chem. Chem. Phys. 17 (2015): 16826–34.
   PubMed Web of Science ®Google Scholar
• Gutman, I. “Stability of Bicalicene Isomers – A Topological Study.” J. Serb. Chem. Soc. 81 (2016): 81–9; doi: 10.2298/JSC150717076P.
   Web of Science ®Google Scholar
• Graovac, A., I. Gutman, and Trinajstić, N. Topological Approach to the Chemistry of Conjugated Molecules (Berlin: Springer, 1977).
   Google Scholar
• Coulson, C. A., B. O'Leary, and R. B. Mallion. Hückel Theory for Organic Chemists (London: Academic Press, 1978).
   Google Scholar
• Dias, J. R. Molecular Orbital Calculations Using Chemical Graph Theory (Berlin: Springer, 1993).
   Google Scholar
• Gutman, I. and O. E. Polansky. Mathematical Concepts in Organic Chemistry (Berlin: Springer, 1986).
   Google Scholar
• Craig, D. P. “Cyclobutadiene and Some Other Pseudoaromatic Compounds.” J. Chem. Soc. (1951): 3175–82.
   Web of Science ®Google Scholar
• Badger, G. M. Aromatic Character and Aromaticity (Cambridge: Cambridge Univ. Press, 1969), pp.72–3.
   Google Scholar
• Klein, D. J. “Valence Bond Theory for Conjugated Hydrocarbons.” Pure Appl. Chem. 55 (1983): 299–306.
   Web of Science ®Google Scholar
• Gaussian, 09, Revision, 02, Frisch, M. J., G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, N. J. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox. (Wallingford, CT: Gaussian Inc., 2009)
   Google Scholar
• Ragué Schleyer, P., C. Maerker, A. Drausfeld, H. Jiao, and N. J. R. van Eikema Hommes. “Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe.” J. Amer. Chem. Soc. 118 (1996): 6317–18.
   PubMed Web of Science ®Google Scholar
• Ragué Schleyer, P., M. Manoharan, Z. X. Wang, B. Kiran, H. Jiao, R. Puchta, and N. J. R. van Eikema Hommes. “Dissected Nucleus-Independent Chemical Shift Analysis of π-Aromaticity and Antiaromaticity.” Org. Lett. 3 (2001): 2465–68.
   PubMed Web of Science ®Google Scholar
• Wolinski, K., J. F. Hinton, and P. Pulay. “Efficient Implementation of the Gauge-Independent Atomic Orbital Method for NMR Chemical Shift Calculations.” J. Amer. Chem. Soc. 112 (1990): 8251–60.
   Web of Science ®Google Scholar
• Cheeseman, J. R., G. W. Trucks, T. A. Keith, and J. M. Frish. “A Comparison of Models for Calculating Nuclear Magnetic Resonance Shielding Tensors.” J. Chem. Phys. 104 (1996): 5497–509.
   Web of Science ®Google Scholar
• Krygowski, T. M. “Crystallographic Studies of Inter- and Intramolecular Interactions Reflected in Aromatic Character of π-Electron Systems.” J. Chem. Informat. Comput. Sci. 33 (1993): 70–8.
   Google Scholar
• Krygowski T. M. and M. Cyranski. “Separation of the Energetic and Geometric Contributions to the Aromaticity of π-Electron Carbocyclics.” Tetrahedron 52 (1996): 1713–22.
   Web of Science ®Google Scholar
• Minkin, V. I., M. N. Glukhovtsev, and B. Y. Simkin. Aromaticity and Antiaromaticity. Electronic and Structural Aspects (New York: Wiley, 1994).
   Google Scholar
• Ichikawa, H. and K. Sakata. “Aromaticity/Antiaromaticity in Cyclic Conjugated Hydrocarbons.” Int. J. Quant. Chem. 87 (2002): 135–44.
   Web of Science ®Google Scholar
• Stanger, A. “What is Aromaticity: A Critique of the Concept of Aromaticity – Can It Really be Defined?.” Chem. Commun. (2009): 1939–47.
   PubMed Web of Science ®Google Scholar
• Krygowski, T. M. and M. K. Cyranski. “Structural Aspects of Aromaticity.” Chem. Rev. 101 (2001): 1385–19.
   PubMed Web of Science ®Google Scholar
• Krygowski, T. M., H. Szatylowicz, O. A. Stasyuk, J. Dominikowska, and M. Palusiak. “Aromaticity from the Viewpoint of Molecular Geometry: Application to Planar Systems.” Chem. Rev. 114 (2014): 6383–22.
   PubMed Web of Science ®Google Scholar
• Cyranski, M. K. “Energetic Aspects of Cyclic π-Electron Delocalization: Evaluation of the Methods of Estimating Aromatic Stabilization Energies.” Chem. Rev. 105 (2005): 3773–11.
   PubMed Web of Science ®Google Scholar
• Salcedo, R., L. E. Sansores, A. Picazo, and L. Sansón, “[8]Circulene. Theoretical Approach.” J. Mol. Struct. (Theochem) 678 (2004): 211–15.
   Web of Science ®Google Scholar
• Radenković, S., I. Gutman, and P. Bultinck, “A Comparative Study of Aromaticity in tetraoxa[8]circulenes.” J. Phys. Chem. A116 (2012): 9421–30.
   Google Scholar
• Baryshnikov, G. V., B. F. Minaev, M. Pittelkow, C. B. Nielsen, and R. Salcedo, “Nucleus-Independent Chemical Shift Criterion for Aromaticity in π-Extended Tetraoxa[8]Circulenes.” J. Mol. Mode. 10 (2013): 847–50.
   Google Scholar