We present photo-fragmentation electronic spectra of the simplest protonated aromatic molecules, protonated benzene and toluene, recorded under medium resolution conditions and compared with the photo-fragmentation spectrum of protonated pyridine. Despite the resolution and cold temperature achieved in the experiment, the electronic spectra of protonated benzene and toluene are structure-less, ...

Recently synthesized by the group of Sadler, the platinum(IV) diazido complexes [Pt(N(3))(2)(OH)(2)(L')(L'')] (L' and L'' are N-donor ligands) have potential to be used as photoactivatable metallodrugs in cancer chemotherapy. In the present study optimized structures and UV-Vis electronic spectra of trans,trans,trans- and cis,trans,cis-[Pt(N(3))(2)(OH)(2)(NH(3))(2)] (1t and 1c, respectively) as...

We report on a fully quantum chemical investigation of important structural and environmental effects on the site energies of chlorophyll pigments in green-plant light-harvesting complex II (LHC II). Among the tested factors are technical and structural aspects as well as effects of neighboring residues and exciton couplings in the chlorophyll network. By employing a subsystem time-dependent de...

Mixed ligand complexes of transition metal with 8-quinolinols and 5-Alkoxumethyl-8-quinolinol have been prepared. Structural, spectroscopic and thermal properties have been studied on the basis of infrared spectra, Mass spectra, NMR spectra, electronic spectra, and elemental analyses. Also their antibacterial activities against Gram – ve (Escherichia coli and Ps. Aeruginosa Bacillus subtilis) a...

We construct a natural continuous map from the triangular spectrum of a tensor triangulated category to the algebraic Zariski spectrum of the endomorphism ring of its unit object. We also consider graded and twisted versions of this construction. We prove that these maps are quite often surjective but far from injective in general. For instance, the stable homotopy category of finite spectra ha...

Background: Carious lesions are formed by a complex process of chemical interaction between dental enamel and its environment. They can cause cavities and pain, and are expensive to fix. It is hard to characterize in vivo as a result of environment factors and remineralization by ions in the oral cavity. Objectives: The development of a technique that gives early diagnosis which is non-invasi...

The present study was conducted to determine peak ground acceleration (PGA) over bedrock in probabilistic analysis methods for the seismic hazard and uniform hazard spectra at different hazard levels for Esfahan city. A series of statistics containing historical and instrumental seismic data covering from the 8th century A.D. to the now up to a radius of 200 km was employed and seismic sources ...

Graphene has shown great application potential as the host material for next-generation electronic devices. However, despite its intriguing properties, one of the biggest hurdles for graphene to be useful as an electronic material is the lack of an energy gap in its electronic spectra. This, for example, prevents the use of graphene in making transistors. Although several proposals have been ma...

In recent years, a significant number of novel metabolites with potent pharmacological properties (antioxidant, antitumor, anti-HIV etc.) have been discovered from the marine organisms. Kappaphycus alvarezii (Doty). Being an invasive in the Gulf of Mannar after 2000 AD, has high content of steroid, phenol etc., this work was the first report of its medical application. The present study investi...

The synthesis, structure, and electronic spectra of a series of DNA hairpins possessing two perylenediimide (PDI) base pair surrogates are reported. The PDI chromophores are located in opposite strands of the hairpin base pair domain opposite abasic sites and are either adjacent to each other or separated by a variable number of AT or GC base pairs. Molecular modeling of the conjugate having ad...