We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(ii) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well th...

Dicoronylene Isomers, UV/VIS Absorption Spectra, Fluorescence Spectra The non-alternant hydrocarbon cyclopenta[l,2-a:3,4,5-b'c']dicoronene (3) has been pre­ pared by aluminium chloride catalyzed dimerization o f coronene (1). The UV/VIS absorption spectrum, fluorescence spectrum and fluorescence quantum yield o f 3 is reported and com ­ pared with that o f the alternant isomer benzo[l,2,3-bc:4,...

Purpose: The purpose of this study is to assess molecular interactions between several anticancer drugs and an iodinated contrast medium by Fourier transform infrared spectroscopy (FT-IR) and ultravioletvisible spectroscopy (UV-Vis). Materials and Methods: Iopamidol (IPM) was used as an iodinated contrast medium, and mitomycin C (MMC), epirubicin hydrochloride (EPI), cisplatin (CDDP), 5-fluorou...

A combined theoretical and experimental study on the structure, infrared, UV-Vis and 1H NMR data of trans-2-(m-cyanostyryl)pyridine, trans-2-[3-methyl-(m-cyanostyryl)]pyridine and trans-4-(m-cyanostyryl)pyridine is presented. The synthesis was carried out with an efficient Knoevenagel condensation using green chemistry conditions. Theoretical geometry optimizations and their IR spectra were ca...

Graphene oxide (GO) thin films were simply deposited on fluorine doped tin oxide (FTO) substrate via a low-voltage electrodeposition. The GO and GO thin films were characterized by Zeta Potential, X-ray diffraction, Ultraviolet-Visible spectroscopy, atomic force microscopy, Fourier transform infrared spectroscopy, field emission scanning electron microscopy and energy dispersive X-ray spectrosc...

In this paper we discuss the design, implementation and performance of two neural network algorithms, one for ozone concentration profile, and the second for tropospheric ozone column retrieval from ESA-Envisat SCIAMACHY Level 1b data. The performances of the two algorithms were checked through tests against ozone sondes measurements. Both algorithms make use of visible radiation whose role has...

UV-vis optical absorption spectra of the antitrypanocidal drug benznidazole solvated in water were measured for various concentrations. The spectra show a prominent peak around 3.80 eV, while deconvolution of the UV-vis optical absorption spectra revealed six bands centered at 3.60, 3.83, 4.15, 4.99, 5.60, and 5.76 eV. Benznidazole electronic transitions were obtained after density functional t...

Minor products in the reaction between substituted 1,3-diiminoisoindolines and 2,5-diamino-3,4-dicyanothiophene were identified as the nickel seco-tribenzoporphyrazines 4 and 5, which have been characterized by UV-vis, MCD, NMR, and mass spectroscopy. Experimentally observed tetraazachlorin-type UV-vis spectra of new seco-tribenzoporphyrazines were explained on the basis of DFT and TDDFT calcul...