Study of the effect of hydrogen bonding on the phase behaviour of p-nitro azobenzene derivatives with hydrophilic tails

The infrared spect ra of N-n-(4-nitrophenyl)azophenyloxyalkyldiethanolamines (Cn) are examined in the range of 4000-400 cm(-1) at different temperatures and the assignment of the fundamental vibrations given. Based on (1) the localization of the broad absorption band at 3456 cm(-1), and (2) attribution of the associated OH bands centred at 1410-1390, 1100, and 650-634 cm(-1) to, respectively delta OH deformation, nu C-O stretching and gamma OH out-of-plane bending, intermolecular hydrogen bonding between OH groups in the crystalline, liquid crystalline and isotropic states is proposed. By considering the results of FTIR, WAXD and DSC measurements, the molecular arrangement of C10 in its smectic A phase as consisting of hydrogen bonding and strong interaction between dipolar groups (NO,) is proposed. This may explain the high stability and high orientational ordering property of Cn compounds in the liquid crystalline state compared with that of n-bromo-1-[4-(4-nitrophenyl)azophenyl]oxyalkanes (Bn).

Large three-photon absorption cross-section in a novel class of bis-(N-carbazolyl) fluorene derivatives

Two novel symmetrical charge transfer fluorene derivatives (abbreviated as BCZF and BVCZF) with carbazole end-group as the donor moieties have been synthesized. Three-photon absorption cross-sections of these two compounds have been determined by using a Q-switched Nd:YAG laser pumped with 38 ps pulses at 1064 nm in DMF. The measured 3PA cross-sections are 140 x 10(-78) and 400 x 10(-78) cm(6) s(2) for BCZF and BVCZF, respectively. The geometries, electronic structures and electronic spectra of these two compounds are systematically studied by AM1 and ZINDO/S methods. On the basis of correct UV-vis spectra, the influence of different molecular structure on three-photon absorption cross-sections is discussed micromechanically. (C) 2005 Elsevier B.V. All rights reserved.

Thiophene-fluorene derivatives with high three-photon absorption activities and their application to optical power limiting

The three-photon absorption (3PA) properties of two thiophene-fluorene derivatives (abbreviated as MOTFTBr and ATFTBr) have been determined by using a Q-switched Nd:YAG laser pumped wish 38ps pulses at 1064nm in DMF. The measured 3PA cross-sections are 152x10(-78)cm(6)s(2) and 139x10(-78)cm(6)s(2), respectively. The optimized structures were obtained by AM1 calculations and the results indicate that these two molecules show nonplanar structures, and attaching different donors has different effects on the molecular structure. The charge density distributions during the excitation were also systematically studied by using AM1 method. In addition, an obvious optical power limiting effect induced by 3PA has been demonstrated for both derivatives.

Theoretical investigation on the one- and two-photon absorption properties for a series of symmetrical charge transfer fluorene-phenylene and fluorene-thiophene derivatives

One- and two-photon absorption properties of a series of fluorene derivatives with symmetrical charge transfer D-IT-D and A-IT-A structural motifs have been theoretically investigated with ZINDO/S method. The optimized structures and the characterization of frontier molecular orbitals were obtained by using AMI calculations. Two-photon absorption properties of molecules have been studied using three-state model. The calculation results have shown that fluorene-thiophene derivatives exhibit larger two-photon absorption cross-section as compared with other studied molecules. To illustrate the results, the crucial effects of thiophene ring on fluorenethiophene derivatives and the net charge changes on the pi-conjugated bridges are analyzed theoretically. (c) 2006 Elsevier B.V. All rights reserved.

Dichotomains A and B: Two new highly oxygenated phenolic derivatives from Dicranopteris dichotoma

Dichotomains A (1) and B (2), two new highly oxygenated phenolic derivatives that feature a spirodilactone moiety in their structures, were isolated from the fronds of Dicranopteris dichotoma. Their structures were elucidated on the basis of NMR and MS sp

Synthesis and anti-HIV-1 activities of novel podophyllotoxin derivatives

In order to explore the range of biological activities of the podophyllotoxin compound class, a novel series of derivatives of podophyllotoxin, which were conjugates containing stavudine and different structural podophyllotoxin analogues, were designed, s

Synthesis and anti-HIV-1 activity of S-dihydro(alkyloxy)benzyloxypyrimidine derivatives

Several 2-heteroaryl-, 2-heteroarylcarbonylmethyl-, 2-arylcarbonylmethyl, and 2-arylethyl derivatives of S-dihydro(alkyloxy)benzyloxypyrimidines have been synthesized and the anti-HIV activities of these compounds were tested in C8166 cell and against RT

Synthesis and Anti-Human Immunodeficiency Virus Type 1 Activity of (E)-N-Phenylstyryl-N-alkylacetamide Derivatives

A series of (E)-N-phenylstyryl-N-alkylacetamides, 5, were synthesized by direct reduction-acetylation of beta-arylnitroolefins, followed by N-alkylation. The title compounds were characterized by H-1-NMR, EIMS and IR analysis. All the synthesized compound

Synthesis of Zidovudine Derivatives with Anti-HIV-1 and Antibacterial Activities

Twelve novel zidovudine derivatives were prepared by modifying 5 '-hydroxyl group of sugar moiety (1-8) and 5-methyl group of thymidine nucleus (9-12) and characterized spectrally. The compounds were evaluated for anti-HIV-1, antitubercular and antibacter

Molecular docking and 3D-QSAR study of pyranmycin derivatives against 16S rRNA A site

To understand pharmacophore properties of pyranmycin derivatives and to design novel inhibitors of 16S rRNA A site, comparative molecular field analysis (CoMFA) approach was applied to analyze three-dimensional quantitative structure-activity relationship (3D-QSAR) of 17 compounds. AutoDock 3.0.5 program was employed to locate the orientations and conformations of the inhibitors interacting with 16S rRNA A site. The interaction mode was demonstrated in the aspects of inhibitor conformation, hydrogen bonding and electrostatic interaction. Similar binding conformations of these inhibitors and good correlations between the calculated binding free energies and experimental biological activities suggest that the binding conformations of these inhibitors derived from docking procedure were reasonable. Robust and predictive 3D-QSAR model was obtained by CoMFA with q(2) values of 0.723 and 0.993 for cross-validated and noncross-validated, respectively. The 3D-QSAR model built here will provide clear guidelines for novel inhibitors design based on the Pyranmycin derivatives against 16S rRNA A site. (c) 2005 Elsevier B.V. All rights reserved.