Citation: JIN Feng, ZHANG Wen-Xuan, PAN Cheng-Yu, SUN Lin, MIAO Hui, LIAO Rong-Bao, TAO Dong-Liang. Crystal Structure, DFT Calculation and Photophysical Studies of a Schiff Base[J]. Chinese Journal of Structural Chemistry, ;2016, 35(5): 679-686. doi: 10.14102/j.cnki.0254-5861.2011-0944 shu

Crystal Structure, DFT Calculation and Photophysical Studies of a Schiff Base

1.
Department of Chemistry and Chemical Engineering, Fuyang Normal University, Fuyang 236037, China

Corresponding author: LIAO Rong-Bao, TAO Dong-Liang,
Received Date: 14 August 2015
Available Online: 11 January 2016
Fund Project: Supported by the National Natural Science Foundation of China (21401024, 21402029) (21401024, 21402029) Natural Science Foundation of Anhui Province (1508085MB21) (1508085MB21) National Students Research Training Program (201510371013) (1301042112) Students Research Training Program of Education Committee of Anhui Province (201510371040) (201510371013) Natural Science Foundation of Education Committee of Anhui Province (2014KJ015, KJ2016A550) (201510371040) Doctoral Startup Foundation of Fuyang Normal College (FSB201501010) (2014KJ015, KJ2016A550)Major Incubator Fund in Science and Technology of Fuyang Normal College (KJFH201606) (FSB201501010)

A Schiff base DSH DSH = 4-dipropylanilino-styryl hydrazine has been synthe-sized and fully characterized by ¹H NMR, ¹³C NMR, ESI-MS, elemental analysis and single-crystal X-ray diffraction analysis. It crystallizes in triclinic, space group P1 , with a = 8.4475, b = 10.5435, c = 14.5405 Å, α = 78.6005, β = 78.2225, γ = 78.2475°, V = 12251 Å3. , Z = 2, D_c = 1.103 g/m3. , F000 = 444, M_r = 406.60, μ = 0.066 mm-1. , the final R = 0.0414 and wR = 0.1065 for 8691 observed reflections with I > 2I. The structural analysis revealed that the molecule possesses good planar structure. The absorption spectra and one-photon fluorescence in different solvents were experimentally studied. The result indicates that the compound exhibits intense fluorescent emission bands in protic solvents, such as ethanol and methanol. Quantum chemical calculations based on time-dependent density functional theory TD-DFT at the level of TD-DFT/B3LYP/6-31G were performed to investigate the UV absorption spectrum, and influence of solvents on the fluorescence spectra is analyzed based on the optimized structure at the level of B3LYP/6-31Gd.
- crystal structure,
- spectral property,
- π-conjugated structure,
- TD-DFT calculation
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沈阳化工大学材料科学与工程学院沈阳 110142