The Infra-red Spectra of Complex Molecules.

Recent advances of BODIPY based derivatives for optoelectronic applications

Mining of high average-utility itemsets using novel list structure and pruning strategy

Benzothiazole pyrazole containing emissive azo dyes decorated with ESIPT core: Linear and non linear optical properties, Z scan, optical limiting, laser damage threshold with comparative DFT studies

A series of benzimidazole-quinolone hybrids as new potential antimicrobial agents were designed and synthesized. Bioactive assays indicated that some of the prepared compounds exhibited potent antibacterial and antifungal activities. Notably, 2-fluorobenzyl derivative 5 b (ethyl 7-chloro-6-fluoro-1-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-4-oxo-quinoline-3-carboxylate) showed remarkable antimicrobial activity against resistant Pseudomonas aeruginosa and Candida tropicalis isolated from infected patients. Active molecule 5 b could not only rapidly kill the tested strains, but also exhibit low toxicity toward Hep-2 cells. It was more difficult to trigger the development of bacterial resistance of P. aeruginosa against 5 b than that against norfloxacin. Molecular docking demonstrated that 5 b could effectively bind with topoisomerase IV-DNA complexes, and quantum chemical studies theoretically elucidated the good antimicrobial activity of compound 5 b. Preliminary experimental reaction mechanism exploration suggested that derivative 5 b could not intercalate into DNA isolated from drug-resistant P. aeruginosa, but was able to cleave DNA effectively, which might further block DNA replication to exert powerful bioactivities. In addition, compound 5 b is a promising antibacterial agent with membrane disruption abilities.

Discovery of Benzimidazole–Quinolone Hybrids as New Cleaving Agents toward Drug‐Resistant Pseudomonas aeruginosa DNA

Bioactive molecules are playing essential role in the field of drug discovery and various pharmaceutical applications. Vibrational spectral investigations of the anti-Candida agent ({[(1E)-3-(1H-imidazol-1-yl)-1-phenylpropylidene]amino}oxy)(4-methylphenyl)methanone ((1E)-IPMM) have been recorded and analyzed to understand its structural geometry, inter- and intra-molecular interactions. The equilibrium geometry, harmonic vibrational wavenumber, natural bond orbital (NBO) and Frontier orbital energy analyses have been carried out with the help of density functional theory with B3LYP/6-311++G(d,p) level of theory. The detailed vibrational assignments for the title molecule were performed on the basis of potential energy distribution analysis in order to unambiguously predict its modes. The calculated wavenumbers had good agreement with the experimental values. NBO analysis has confirmed the intramolecular charge transfer interactions. The predicted docking binding energy gave insight into the possible biological activity of the title molecule.

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Structural Properties and Biological Prediction of ({((1E)-3-(1H-Imidazol-1-yl)-1-phenylpropylidene) amino}oxy)(4-methylphenyl)methanone: An In Silico Approach

Fluorescent meso-benzyl curcuminoid boron complex: Synthesis, photophysics, DFT and NLO study

Non-linear optical response of meso hybrid BODIPY: Synthesis, photophysical, DFT and Z scan study.

Large Stokes Shifted Far‐Red to NIR‐Emitting D‐π‐A Coumarins: Combined Synthesis, Experimental, and Computational Investigation of Spectroscopic and Non‐Linear Optical Properties

We report here design and synthesis of four new D-π-A-π-D type dyes (4 and 5) with triphenylamine/N-ethyl carbazole as fixed rotor/donor and N, N-diethyl amine as a secondary donor having dicyanovinylene as a common acceptor. The Influence of π-linker (thiophene) along with an auxillary cyano group on the nonlinear and linear optical properties is investigated. Molecules with thiophene spacer (4b and 5b) exhibit progressive variation in their absorption and emission profiles reflecting the effect of π-linker, compared to those devoid of thiophene spacer (4a and 5a). The dyes display solvent dependent emission [e.g. 4b (toluene = 689 nm) and 5b (DMSO = 795 nm)] suggesting a more polarized photo-excited state arising as a result of enhanced intramolecular charge transfer in the excited state. The solvatochromic nature is supportive of a general solvent effect, which is confirmed by solvent polarity plots (Weller’s and Rettig’s plot). The trends in the optical properties were also validated by time dependent density functional theory computations which further reveals charge transfer (from secondary donor to acceptor) for the long wavelength absorption. Dye with the highest charge transfer dipole moment relatively has the maximum two-photon absorption cross-section area (4b = 246–399 GM) which was established using theoretical two-level model. Non-linear optical properties were investigated using solvatochromic two-level model and computationally using global and range separated hybrid functionals. The dyes show high first-order hyperpolarizability (β0) in the range of 191–1162 × 10−30 e.s.u. and second-order hyperpolarizability (γ0) in the range of 491–6,704 × 10−36 e.s.u. Z-scan results show 4a (3.79 × 10−13 e.s.u.) possesses a higher value of third order nonlinear susceptibility in DMSO. Thus, the dyes can be considered as promising candidates for NLO application in material science.

Influence of thiophene spacer and auxiliary acceptor on the optical properties of 4-(Diethylamino)-2-hydroxybenzaldehyde based D-π-A-π-D Colorants with N-alkyl donors: Experimental, DFT and Z-scan study

Issac H. Joe

Papers

Structural Properties and Biological Prediction of ({((1E)-3-(1H-Imidazol-1-yl)-1-phenylpropylidene) amino}oxy)(4-methylphenyl)methanone: An In Silico Approach

Fluorescent meso-benzyl curcuminoid boron complex: Synthesis, photophysics, DFT and NLO study

Non-linear optical response of meso hybrid BODIPY: Synthesis, photophysical, DFT and Z scan study.

Large Stokes Shifted Far‐Red to NIR‐Emitting D‐π‐A Coumarins: Combined Synthesis, Experimental, and Computational Investigation of Spectroscopic and Non‐Linear Optical Properties

Influence of thiophene spacer and auxiliary acceptor on the optical properties of 4-(Diethylamino)-2-hydroxybenzaldehyde based D-π-A-π-D Colorants with N-alkyl donors: Experimental, DFT and Z-scan study