Gas phase photodissociation electronic spectra of protonated azobenzene (ABH(+)) and 4-(dimethylamino)azobenzene (dmaABH(+)) were measured in a cryogenically cooled ion trap at temperatures of a few tens of Kelvin. Experimental results were complemented with electronic structure calculations in the ground state at the MP2/cc-pVDZ level of theory, and in the low lying excited states using the RI...

The SOS//QM/MM [Rivalta et al., Int. J. Quant. Chem., 2014, 114, 85] method consists of an arsenal of computational tools allowing accurate simulation of one-dimensional (1D) and bi-dimensional (2D) electronic spectra of monomeric and dimeric systems with unprecedented details and accuracy. Prominent features like doubly excited local and excimer states, accessible in multi-photon processes, as...

This research was performed with the objective of evaluating the accuracy of spectral angle mapper (SAM) classification using different reference spectra. The Advanced Spaceborne Thermal Emission and Reflection Radiometer (ASTER) digital images were applied in the SAM classification in order to map the distribution of hydrothermally altered rocks in the Kerman Cenozoic magmatic arc (KCMA), Iran...

Matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS)-based species identification has become a reliable and fast tool for use in clinical diagnostics, including in mycology. To identify yeasts in the MALDI Biotyper system, a multistep extraction protocol, which is also used to generate the reference spectra, is recommended. Sample preparation by on-target ...

Vibrationally resolved electronic spectra are reported for the diatomic cations Tel and Bi: using the technique of resonance-enhanced photodissociation spectroscopy (REPD). These ions are generated by laser vaporization in a pulsed nozzle source, jet-cooled, mass-selected with a reflectron time-of-flight spectrometer, and dissociated on resonance with a tunable dye laser. Electronic excitation ...

Metal clusters exhibit unique size-dependent physical[1] and chemical properties[2] that differ from those of bulk materials. While inert as a bulk material, gold nanoparticles and clusters have attracted considerable interest lately as active catalysts for a number of industrially relevant reactions.[3–6] Unlike supported particles of larger size or extended solid surfaces,[7–10] size-selected...

School of Chemistry, The University of Sydn [email protected]; Fax: +61 2 935 † Electronic supplementary information (E H and C NMR spectra, titration data, spectra. CCDC 1457412–1457415. For ES other electronic format see DOI: 10.1039/ ‡ Current address: Department of Chem University of Ireland Maynooth, Co. Ki nuim.ie; Fax: +353 1708 3815; Tel.: +353 1 Cite this: Chem. Sci., 2016, 7...

The 2-benzazole-1,10-phenanthrolines and their chromium(III) complexes were synthesized and characterized by elemental and spectroscopic analyses as well as by single-crystal X-ray crystallography. X-Ray crystallographic analyses of C6 and C8 reveal an octahedral geometry around both chromium centers. The electronic spectra of the chromium complexes exhibit d-d transitions typically of a pseudo...