The electronic spectra of C(18) and C(22) in the 15 150-36 900 cm(-1) range have been detected in the gas phase by a mass-selective resonant two-color two-photon ionization technique coupled to a laser ablation source. The spectra were assigned to several electronic systems of monocyclic cumulenic isomers with a D(9 h) symmetry for C(18) and D(11 h) for C(22), based on time-dependent-density-fu...

We investigate the impact of ligands on the morphology, electronic structure, and optical response of the Cd(33)Se(33) cluster, which overlaps in size with the smallest synthesized CdSe nanocrystal quantum dots (QDs). Our density functional theory calculations demonstrate significant surface reorganization for both the bare cluster and the cluster capped with amine or phosphine oxide model liga...

The absorption and fluorescence spectra of benzanilide (BA) and diphenyl carbazide (DPC) in solvents of different polarities and pH have been analysed. The spectral characteristics of DPC and BA are compared with diphenyl amine molecule. In water and methanol, a dual fluorescence is observed for both DPC and BA molecules. The normal stokes shifted emission originates from a locally excited pi* ...

Effects of disorder and exciton-phonon interactions are the major factors controlling photoinduced dynamics and energy-transfer processes in conjugated organic semiconductors, thus defining their electronic functionality. All-atom quantum-chemical simulations are potentially capable of describing such phenomena in complex "soft" organic structures, yet they are frequently computationally restri...

A novel family of tetraaza macrocyclic Cu(II) complexes [CuLX(2)] (where L = N(4) donor macrocyclic ligands) and (X = Cl(-), NO(3) (-)) have been synthesized and characterized by elemental analysis, magnetic moments, IR, EPR, mass, electronic spectra and thermal studies. The magnetic moments and electronic spectral studies suggest square planar geometry for [Cu(DBACDT)]Cl(2) and [Cu(DBACDT)](NO...

The coordination compounds of streptomycin with Co(II), Ni(II), In(III) and Sn(II) have been synthesized and characterized by elemental analysis, vibrational spectra, electronic spectra, HNMR spectra, magnetic susceptibility measurement ,thermal studies and Xray powder diffraction studies. The complexes having crystallographic datas as a=21.9909(Å), b=13.12141(Å), c=11.88511(Å), V=3429.47(A), f...

Recently, nuclear vibrational contribution signatures in two-dimensional (2D) electronic spectroscopy have attracted considerable interest, in particular as regards interpretation of the oscillatory transients observed in light-harvesting complexes. These transients have dephasing times that persist for much longer than theoretically predicted electronic coherence lifetime. As a plausible expla...

We have recorded the electronic spectra of benzo[g,h,i]perylene and coronene and their van der Waals complexes with argon and oxygen with a helium-nanodroplet depletion spectrometer. These molecules differ by the addition of one and two fused benzene rings to perylene, which was previously studied in helium. The coronene spectrum is similar to a previously reported jet-cooled laser-induced fluo...

The essential oils isolated from basil (Ocimum sp.), chamomile (Chamomilla recutita L.), thyme (Thymus vulgaris L.) and oregano (Origanum sp.) were analysed rapidly and non-destructively applying different vibrational spectroscopic methods (ATR-IR, NIR and Raman spectroscopy). Whereas NIR spectroscopic data can be interpreted only by application of chemometric algorithms, IR and Raman spectra o...

the 1h and natural-abundance 13c-nmr spectra of 1-thiacyclooctan-3-one (1) have been measured from 25 to -100°c. coalescence is observed in the 1h-nmr spectra of (1) at about -80°c, and attributed to ring inversion in a boat-chair conformation, which is the predominant conformation of (1). the free energy of activation (dg¹) for this process is 9.2±0.2 kcal/mol. the 13c-nmr spectra of (1) is te...