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Russian Journal of General Chemistry

, Volume 86, Issue 12, pp 2641–2646 | Cite as

Quantum chemical calculation of spectroscopic and photoelectronic characteristics of [n]staffanes

  • S. G. Semenov
  • M. E. Bedrina
  • N. V. Egorov
Article
  • 26 Downloads

Abstract

Structural parameters, IR spectra, 1H and 13C NMR spectra, quadrupole moments, and dipole polarizabilities of seven [n]staffanes with a distance between the terminal carbon atoms of up to 22.0 Å have been determined by DFT quantum chemical calculations at the PBE0/cc-pVTZ level of theory.

Keywords

[n]staffane 1H and 13C NMR quadrupole moment polarizability IR spectroscopy UV spectroscopy ionization potential cation relaxation DFT calculations 

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References

  1. 1.
    Kaszynski, P., Friedli, A,C., and Michl, J., J. Am. Chem. Soc., 1992, vol. 114, no. 2, p. 601. doi 10.1021/ja00028a029CrossRefGoogle Scholar
  2. 2.
    Murthy, G.S., Hassenruck, K., Lynch, V.M., and Michl, J., J. Am. Chem. Soc., 1989, vol. 111, no. 18, p. 7262. doi 10.1021/ja00200a057CrossRefGoogle Scholar
  3. 3.
    Gudipati, M.S., Hamrock, S.J., Balaji, V., and Michl, J., J. Phys. Chem., 1992, vol. 96, no. 25, p. 10165. doi 10.1021/j100204a016CrossRefGoogle Scholar
  4. 4.
    Ebrahimi, A., Habibi, S.M., Sanati, A., and Mohammadi, M., Chem. Phys. Lett., 2008, vol. 466, no. 1, p. 32. doi 10.1016/j.cplett.2008.10.037CrossRefGoogle Scholar
  5. 5.
    Itzhaki, L., Altus, E., Basch, H., and Hoz, S., J. Phys. Chem. C, 2008, vol. 112, no. 6, p. 1925. doi 10.1021/jp0772934CrossRefGoogle Scholar
  6. 6.
    Prokop, A., Vacek, J., and Michl, J., ACS Nano, 2012, vol. 6, no. 3, p. 1901. doi 10.1021/nn300003xCrossRefGoogle Scholar
  7. 7.
    Perdew, J.P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett., 1996, vol. 77, no. 18, p. 3865. doi 10.1103/PhysRevLett.77.3865CrossRefGoogle Scholar
  8. 7a.
    Perdew, J.P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett., 1997, vol. 78, no. 7, p. 1396. doi 10.1103/PhysRevLett.78.1396CrossRefGoogle Scholar
  9. 8.
    Adamo, C. and Barone, V., J. Chem. Phys., 1999, vol. 110, no. 13, p. 6158. doi 10.1063/1.478522CrossRefGoogle Scholar
  10. 9.
    Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G.A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg, J.L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, J.A., Peralta, J.E., Ogliaro, F., Bearpark, M., Heyd, J.J., Brothers, E., Kudin, K.N., Staroverov, V.N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Rega, N., Millam, J.M., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma, K., Zakrzewski, V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, Ö., Foresman, J.B., Ortiz, J.V., Cioslowski, J., and Fox, D.J. Gaussian 09, Revision D.01, Wallingford CT Gaussian, 2009.Google Scholar
  11. 10.
    Makarova, M.V. and Semenov, S.G., Russ. J. Gen. Chem., 2015, vol. 85, no. 3, p. 589. doi 10.1134/S107036321503010XCrossRefGoogle Scholar
  12. 11.
    Pope, M. and Swenberg, C.E., Electronic Processes in Organic Crystals, Oxford Oxford Univ., 1982.Google Scholar
  13. 12.
    Ballard, R.E., Jones, J., Read, D., Inchley, A., and Cranmer, M., Chem. Phys. Lett., 1987, vol. 137, no. 2, p. 125. doi 10.1016/0009-2614(87)80316-0CrossRefGoogle Scholar
  14. 13.
    Tomasi, J. and Persico, M., Chem. Rev., 1994, vol. 94, no. 7, p. 2027. doi 10.1021/cr00031a013CrossRefGoogle Scholar
  15. 13a.
    Tomasi, J., Mennucci, B., and Cammi, R., Chem. Rev., 2005, vol. 105, no. 8, p. 2999. doi 10.1021/cr9904009CrossRefGoogle Scholar

Copyright information

© Pleiades Publishing, Ltd. 2016

Authors and Affiliations

  1. 1.St. Petersburg State UniversitySt. PetersburgRussia

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