On the Protonated C₆₀-Piperazine Double Adducts: Their Relative Stabilities and Vibronic Coupling Induced Absorptions in the Visible Range

Authors: Xu, Hanying; Sohlberg, Karl

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 6, June 2009 , pp. 1370-1382(13)

Publisher: American Scientific Publishers

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Abstract:

A systematic computational investigation of C₆₀-piperazine bis-adducts and their protonated forms was carried out at the ZINDO(s)//PM3 level of theory. Intra-molecular hydrogen bonding and electrostatic repulsion between ammonium groups are proposed as the deciding factors in the relative stabilities of protonated C₆₀-piperazine bis-adducts. Boltzmann populations at 298 K of the mono-, di-, tri- and tetra-protonated C₆₀-piperazine bis-adducts were calculated according to their relative stabilities. Visible spectra of the protonated C₆₀-piperazine bis-adducts were produced using the ZINDO(s) method. Population-weighted spectra were obtained using the calculated Boltzmann populations. A protocol was developed to visualize colors of protonated C₆₀-piperazine bis-adducts using their theoretically predicted population-weighted visible spectra. Color changes are predicted to occur during the course of successive protonation of C₆₀-piperazine bis-adducts based on the computational results.

Keywords: PROTONATION OF C60-PIPERAZINE BIS-ADDUCTS; VIBRONIC COUPLING; JAHN-TELLER ACTIVE VIBRATIONAL MODE; PM3; ZINDO(S); TRANSMISSION SPECTRUM

Document Type: Research article

DOI: http://dx.doi.org/10.1166/jctn.2009.1186

Publication date: 2009-06-01

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Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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