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

• Published in: Journal of molecular structure Vol. 1031; no. 16; pp. 263 - 268
• Main Authors: Yuan, Meirong, Li, Zhuomin
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 2013
• Subjects: Crystal structure; DFT calculation; energy; Fluorene; nuclear magnetic resonance spectroscopy; Schiff bases; vibration; X-radiation; Fluorene; Schiff bases; DFT calculation; Crystal structure
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2012.10.014

► N1,N6-Di(9H-fluoren-9-ylidene)hexane-1,6-diamine (DFHD) wasconveniently synthesized and characterized. ► We analyse the crystal structure of the compound. ► We use the density functional theory to investigate the moleculeof DFHD. ► The calculated results are compared with the experimental ones.
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.