Abstract:
Dataset includes tabulated electrochemical, fluorescence and absorption values, as well as proton and carbon nuclear magnetic resonance chemical shift assignments for the twelve, synthesized naphtho- and dibenzo- fluoranthenes that are presented in the supporting information for the publication: Mohammad-Pour, G. S., Ly, R. T., Fairchild, D. C., Burnstine-Townley, A., Vazquez-Molina, D. A., Trieu, K. D., Campiglia, A. D., Harper, J. K., and Uribe-Romo, F. J. (2018). Modular Design of Fluorescent Dibenzo- and Naphtho-Fluoranthenes: Structural Rearrangements and Electronic Properties. The Journal of Organic Chemistry, 83(15), 8036–8053. doi:10.1021/acs.joc.8b00891
Suggested Citation:
Gavin S. Mohammad-Pour, Richard T. Ly, David C. Fairchild, Alex Burnstine-Townley, Demetrius A. Vazquez-Molina, Khang D. Trieu, Andres D. Campiglia, James K. Harper,* and Fernando J. Uribe-Romo. 2018. Dataset for: Modular Design of Fluorescent Dibenzo- and Naphtho-Fluoranthenes: Structural Rearrangements and Electronic Properties. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N7H993TK
Data Parameters and Units:
File "Tabulated_spectral_values_for_PAHs_(Table_S2).xlsx" contains the tabulated spectroscopic values for all PAHs in heptanes. Parameters: PAHs, maximum wavelength of absorbance (nm), molar absorptivity (mM^1*cm^-1), fluorescence excitation wavelength (nm), maximum wavelength of emission (nm), emission quantum yield (unitless), Stokes Shift (cm^-1), and optical band gap (eV).
File "Tabulated_CV_Data_(Table_S3).xlsx" contains the tabulated cyclic voltammetry (CV) values for all PAHs. Parameters: PAH, oxidation half-wave potential (eV), reduction half-wave potential (eV), electrochemical band gap (eV), highest occupied molecular orbital (HOMO) energy (eV), lowest unoccupied molecular orbital (LUMO) energy (eV).
Other files contain proton and carbon nuclear magnetic resonance chemical shift assignments for the twelve synthesized naphtho and dibenzo- fluoranthenes presented in table S4 to S15 in the associated publication. Each table contains the position, 13C type (Established from HSQC spectra), delta 13C (ppm), delta 1H (ppm) and Heteronuclear Multiple Bond Correlation (HMBC) correlations. The 13C and 1H spectra were referenced to the resonances from CDCL3 at 77.16 and 7.26 ppm, respectively 77.16 and 7.26 ppm, respectively.
List of the twelve synthesized naphtho- and dibenzo- fluoranthenes supplementary information tables:
1H_and_13C shifts_of_naphtho(2,1-j)fluoranthene_in_CDCl3_(Table_S14).xlsx
1H_and_13C_shifts_of dibenzo(j,l)fluoranthene_in_CDCl3_(Table_S12).xlsx
1H_and_13C_shifts_of_dibenzo(a,j)fluoranthene_in_CDCl3_(Table S6).xlsx
1H_and_13C_shifts_of_dibenzo(a,k)fluoranthene_in_CDCl3_(Table_S5).xlsx
1H_and_13C_shifts_of_dibenzo(a,l)fluoranthene_in_CDCl3_(Table_S4).xlsx
1H_and_13C_shifts_of_dibenzo(b,j)fluoranthene_in_CDCl3_(Table_S11).xlsx
1H_and_13C_shifts_of_dibenzo(b,k)fluoranthene_in_CDCl3_(Table_S10).xlsx
1H_and_13C_shifts_of_dibenzo(b,l)fluoranthene_in_CDCl3_(Table_S9).xlsx
1H_and_13C_shifts_of_naphtho(1,2-j)fluoranthene_in_C6D6(Table_S14).xlsx
1H_and_13C_shifts_of_naphtho(1,2-k)fluoranthene_in_CD2Cl2(Table_S15).xlsx
1H_and_13C_shifts_of_naphtho(2,3-j)fluoranthene_in_CDCl3_(Table S8).xlsx
1H_and_13C_shifts_of_naphtho(2,3-k)fluoranthene_in_CDCl3_(Table S7).xlsx
NOTE: File 1H_and_13C_shifts_of_naphtho(1,2-j)fluoranthene_in_C6D6(Table_S14) refers to Table S13. All other files refer to the table as is mentioned in the file name.
Instruments:
PerkinElmer Lambda UV/Vis Spectrometer, Horiba Fluoromax 4, 730C SU bipotentiostat-galvanostat, and a Bruker AVANCE-III 400 MHz spectrometer.
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