The ground state structure and frontier molecular orbital of newly synthesized carbazole-fluorene based D-π-A organic dyes, CFP1A, CFP2A, CFP1CA, and CFP2CA, were theoretically investigated using density functional theory (DFT) at B3LYP/6-31G(d,p) level. These dye molecules have been constructed based on carbazole-fluorene as the electron-donating moiety while introducing benzene units as π-spacer connected to different anchor groups, such as acrylic acid and cyanoacrylic acid, as acceptors. The electronic vertical excitation energies and absorption wavelength were carried out using time-dependent DFT (TD-DFT). Furthermore, the adsorptions of phenylacrylic acid and phenylcyanoacrylic acid on the TiO(2) anatase (101) surface were carried out by means of quantum-chemical periodic calculations employing periodic PBE functional with DNP basis set. The results promise that anchor dyes with strong withdrawing CN group have easier injected electron to the conduction band of semiconductor implying that CFP1CA and CFP2CA show better performance among four dyes. Additionally, the intramolecular charge transfers (ICT) from electron donor group to anchoring group of CFP1CA and CFP2CA have shown better performance. The calculated results provide the efficiency trend of our new dyes as CFP1CA ≈ CFP2CA > CFP1A ≈ CFP2A which are excellently agree with experimental observation. 相似文献
Three phosphine sulfide-based bipolar host materials, viz CzPhPS, DCzPhPS, and TCzPhPS, were facilely prepared through a one-pot synthesis in excellent yields. The developed hosts exhibit superior thermal stabilities with the decomposition temperatures (Td) all exceeding 350 °C and the melting temperatures (Tm) over 200 °C. In addition, their triplet energy (ET) levels are estimated to be higher than 3.0 eV, illustrating that they are applicable to serve as hosts for blue phosphorescent organic light-emitting diodes (PhOLEDs). The maxima luminance, current efficiency (CE), power efficiency (PE), and external quantum efficiency (EQE) of 17,223 cd m−2, 36.7 cd A−1, 37.5 lm W−1, and 17.5% are achieved for the blue PhOLEDs hosted by CzPhPS. The PhOLEDs based on DCzPhPS and TCzPhPS show inferior device performance than that of CzPhPS, which might be ascribed to the deteriorated charge transporting balance as the increased number of the constructed carbazole units in DCzPhPS and TCzPhPS molecules would enhance the hole-transporting ability of the devices to a large extent. Our study demonstrates that the bipolar hosts derived from phosphine sulfide have enormous potential applications in blue PhOLEDs, and the quantity of donors should be well controlled to exploit highly efficient phosphine sulfide-based hosts. 相似文献
The efficient regioselective bromination and iodination of the nonsteroidal anti-inflammatory drug (NSAID) carprofen were achieved by using bromine and iodine monochloride in glacial acetic acid. The novel halogenated carprofen derivatives were functionalized at the carboxylic group by esterification. The regioselectivity of the halogenation reaction was evidenced by NMR spectroscopy and confirmed by X-ray analysis. The compounds were screened for their in vitro antibacterial activity against planktonic cells and also for their anti-biofilm effect, using Gram-positive bacteria (Staphylococcus aureus ATCC 29213, Enterococcus faecalis ATCC 29212) and Gram-negative bacteria (Escherichia coli ATCC 25922 and Pseudomonas aeruginosa ATCC 27853). The cytotoxic activity of the novel compounds was tested against HeLa cells. The pharmacokinetic and pharmacodynamic profiles of carprofen derivatives, as well as their toxicity, were established by in silico analyses. 相似文献
The crystal structure of 3‐Hydroxy methyl 4,6‐dimethoxy‐9‐phenylsulfonyl‐carbazole. (C21H19NO5S) has been determined [CCDC 194425]. The compound crystallizes from methanol in the monoclinic system, space group I2/c, with unit cell parameters: a = 20.498(2), b = 9.258(2), c = 21.866(3)Å, β = 116.450(10)°, Z = 8, V = 3715.2(10)Å3. The crystal structure was solved by direct methods and refined by full‐matrix least squares to a final R‐value of 0.050 with 3508 unique reflections. The planar carbazole ring fragment is inclined at an angle of 79.9(1)° to the phenylsulfonyl group. The sum of the angle about N is 351.6(2)°. The atoms linked to the central hexavalent S atom are arranged in a tetrahedral configuration with the larger deviations in the O‐SO angles [O1‐S‐O2 = 119.7(2)°] and the O1‐S‐N and O2‐S‐N angles [106.1(2) and 106.9(1)°, respectively]. 相似文献
The crystal structure of 9-benzenesulfonyl-1-keto-3-thia-1,2,3,4-tetrahydrocarbazole (C17H13NO3S2), has been determined. The compound forms crystals of parallelopiped shape and crystallizes in triclinic space group P1 with cell dimensions a = 7.887(6), b = 9.210(6), c = 11.280(5) Å, a = 106.47(5), b = 75.72(6), g = 101.57(4), V = 753.9(8) Å3, Z = 2, Dcal = 1.513 Mgm-3 and T = 298 K. The structure was solved by direct methods and refined by full-matrix least-squares to a final R value of 0.066 with 2861 unique reflections. The heterocyclic six-membered ring of the carbazole moiety adopts half-boat conformation. The phenylsulfonyl substituent occupies equatorial position at N and is inclined by an angle of 71.2(5) to the carbazole moiety. The N atom lies 0.162(3)Å out of the plane of the three atoms bonded to it. The S1 atom possesses usual distorted tetrahedral geometry. 相似文献
Two novel spiro‐configured ter(arylene‐ethynylene) derivatives, TSF‐Cz and TSF‐F , have been designed and synthesized using spiro(fluorene‐9,9′‐xanthene) (SFX) as building blocks, introducing a hole‐transporting carbazole and a fluorene chromophore as the peripheral functional group into the backbone through an oxygen atom. The two well‐defined oligomers possess good solubility, film‐forming quality, and high Tg's at 140 and 126 °C, respectively. In addition, these oligomers exhibit blue photoluminescence (PL) emission both in solution and solid states. The double‐layered devices fabricated using the two materials as the emitter show a sky‐blue emission with a brightness and a current efficiency of 7 613 cd · m−2 and 1.11 cd · A−1 for TSF‐Cz , and 1 507 cd · m−2 and 0.36 cd · A−1 for TSF‐F , respectively.