Crystal structure and DFT studies of N1,N6-Di(9H-fluoren-9-ylidene)hexane-1,6-diamine

Add time:07/12/2019    Source:sciencedirect.com

N1,N6-Di(9H-fluoren-9-ylidene)hexane-1,6-diamine (DFHD) was conveniently synthesized and characterized, the crystal structure was determined from X-ray single crystal diffraction. The optimized molecular geometry, harmonic vibration frequencies and NMR spectra of DFHD in the ground state have been calculated by using the density functional B3LYP method with 6-31G(d) as basis set. The energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) complemented with the experimental findings. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule. Finally the calculation results showed good agreement with the experimental ones.

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