[Synthesis, characterization, spectroscopy and theoretical calculation of two novel carbazole derivatives].

Two novel carbazole derivatives, 3-acetyl-9-n-hexylcarbazole (AHCZ) and 3, 6- diacetyl-9-n-hexylcarbazole (DHCZ) were synthesized through Friedel-Crafts reaction. The compounds were characterized by IR spectra, 1H NMR, MS and elemental analysis. UV-visible spectra of AHCZ and DHCZ were measured and compared with those of their precursors, 9-hexylcarbazole(HCZ) and carbazole(CZ).

UV near-resonance Raman spectroscopic study of 1,1'-bi-2-naphthol solutions.

The normal and UV near-resonance Raman (UVRR) spectra of 1,1'-bi-2-naphthol (BN) in basic solution were measured and analyzed. Density functional theory (DFT) calculations were carried out to study the ground state geometry structure, vibrational frequencies nu, off-resonance Raman intensities I, and depolarization ratios rho of 1,1'-bi-2-naphtholate dianion (BN(2-)). On the basis of the calculated and experimental results of nu, I, and rho, the observed Raman bands were assigned in detail.

Density functional theory studies on the electronic and vibrational spectra of octaethylporphyrin diacid.

The ground-state structure and electronic and vibrational spectra of octaethylporphyrin diacid (H4OEP2+) have been studied with the density functional theory. The geometrical parameters computed with B3LYP, PBE1PBE and mPW1PW91 functionals and 6-31G* basis sets are well consistent with the experimental values. Electronic absorption spectrum of H4OEP2+ has been studied with the time-dependent DFT method, and the calculated excitation energies and oscillator strengths are compared with the experimental results.

Density functional theory studies on the Raman and IR spectra of meso-tetraphenylporphyrin diacid.

The vibrational spectra of meso-tetraphenylporphyrin diacid (H4TPP2+) have been studied with the density functional theory. Raman and IR spectra of H4TPP2+ and its N-deuterated analogue (D4TPP2+) are measured and compared with the computational results. Complete assignments of observed IR and Raman bands were proposed on the bases of calculation results.