Journal article
On the Protonated C-60-Piperazine Double Adducts: Their Relative Stabilities and Vibronic Coupling Induced Absorptions in the Visible Range
Journal of computational and theoretical nanoscience, v 6(6), pp 1370-1382
01 Jun 2009
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
A systematic computational investigation of C-60-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 C-60-piperazine bis-adducts. Boltzmann populations at 298 K of the mono-, di-, tri- and tetra-protonated C-60-piperazine bis-adducts were calculated according to their relative stabilities. Visible spectra of the protonated C-60-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 C-60-piperazine bis-adducts using their theoretically predicted population-weighted visible spectra. Color changes are predicted to occur during the course of successive protonation of C-60-piperazine bis-adducts based on the computational results.
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Details
- Title
- On the Protonated C-60-Piperazine Double Adducts: Their Relative Stabilities and Vibronic Coupling Induced Absorptions in the Visible Range
- Creators
- Hanying Xu - Kingsborough Community Coll, Dept Phys Sci, Brooklyn, NY 11235 USAKarl Sohlberg - Drexel University
- Publication Details
- Journal of computational and theoretical nanoscience, v 6(6), pp 1370-1382
- Publisher
- Amer Scientific Publishers
- Number of pages
- 13
- Grant note
- CHE-0449505 / NSF; National Science Foundation (NSF)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000265745100017
- Scopus ID
- 2-s2.0-67449110156
- Other Identifier
- 991019168892704721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Multidisciplinary
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology
- Physics, Applied
- Physics, Condensed Matter