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Strong Bands (strong + bands)
Selected AbstractsMulticomponent Supramolecular Devices: Synthesis, Optical, and Electronic Properties of Bridged Bis-dirhodium and -diruthenium Complexes,EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 19 2006Anne Petitjean Abstract Four ruthenium- and rhodium-based metal,metal-bonded multicomponent systems have been synthesized, and their absorption, redox, spectroelectrochemical and structural properties have been studied. The absorption spectra of the four bis-dimetallic compounds M2LM2, where L is a bridging ligand and M is rhodium or ruthenium, exhibit very strong bands in the UV, visible and, for the diruthenium species, near-IR region. The low-energy absorption bands are assigned to charge-transfer transitions involving a metal,metal bonding orbital as the donor and an orbital centered on the bis-tetradentate aromatic ligands as the acceptor (metal,metal to ligand charge transfer, M2LCT). Each compound exhibits reversible bridging-ligand-centered reductions at mild potentials and several reversible oxidation processes. The oxidation signals of the two equivalent dimetallic centers of each bis-dimetallic compound are split, with the splitting , a measure of the electronic coupling , depending on both the metal and bridging ligand. The mixed-valence species of the dirhodium species was investigated, and the electronic coupling matrix element calculated from the experimental intervalence band parameters for one of them (86 cm,1) indicates a significant inter-component electronic interaction which compares well with good electron conducting anionic bridges such as cyanides. Although none of these compounds is luminescent, the M2LCT excited state of one of the bis-dirhodium complexes is relatively long-lived (about 6 ,s) in degassed acetonitrile at room temperature. The results presented here are promising for the development of linear poly-dimetallic complexes built on longer naphthyridine-based strands, with significant long-range electronic coupling and molecular-wire-like behavior. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006) [source] Identification and characterisation of the E951 artificial food sweetener by vibrational spectroscopy and theoretical modellingJOURNAL OF RAMAN SPECTROSCOPY, Issue 12 2009Niculina Peica Abstract Aspartame (E951), a very well-known dipeptide sweetener, approximately 150,200 times sweeter than sugar, is widely used in a variety of applications, especially in soft drinks. A drawback of E951 is its relatively low stability at high pH values and at high temperatures, thereby limiting its use. The changes observed in the very strong bands from the 1600,1300 cm,1 spectral region, characteristic to the ,(CO) mode coupled with the NH bending mode, allows to establish the species present in the Raman and SERS solutions at different concentrations and pH values. More exactly, a molecule protonation at the amino group was detected on going from basic to acidic pH values. The DFT calculated geometry, harmonic vibrational modes and Raman scattering activities of E951 were in good agreement with the experimental data and helped establish its SERS behaviour on silver surfaces. According to the DFT calculations performed, E951 can give rise to an intramolecular hydrogen bonding network, with lengths in the same range as the hydrogen bonds in the peptide unit moieties. Copyright © 2009 John Wiley & Sons, Ltd. [source] Density functional study on the structural conformations and intramolecular charge transfer from the vibrational spectra of the anticancer drug combretastatin-A2JOURNAL OF RAMAN SPECTROSCOPY, Issue 4 2009L. Padmaja Abstract Combretastatin-A2 (CA2), a potential anticancer drug in advanced preclinical development, is extracted from the medicinal plant Combretum caffrum. The NIR-FT Raman and FT-IR spectral studies of the molecule were carried out and ab initio calculations performed at the B3LYP/6-31G(d) level to derive the equilibrium geometry as well as the vibrational wavenumbers and intensities of the spectral bands. The vibrational analysis showed that the molecule has a similar geometry as that of cis-stilbene, and has undergone steric repulsion resulting in twisting of the phenyl ring with respect to the ethylenic plane. Vibrational analysis was used to investigate the lowering of the stretching modes, and enhancement of infrared band intensities of the C,H stretching modes of Me2 may be attributed to the electronic effects caused by back-donation and induction from the oxygen atom. Analysis of phenyl ring modes shows that the CA2 stretching mode 8 and the aromatic C,H in-plane bending mode are equally active as strong bands in both IR and Raman spectra, which can be interpreted as the evidence of intramolecular charge transfer (ICT) between the OH and OCH3groups via conjugated ring path and is responsible for bioactivity of the molecule. Copyright © 2008 John Wiley & Sons, Ltd. [source] Characteristic Raman and IR bands of 3,3,-benzylidenebis(4-hydroxycoumarin) and its La(III), Ce(III) and Nd(III) complexesJOURNAL OF RAMAN SPECTROSCOPY, Issue 8 2006N. Trendafilova Abstract In the present paper we perform a detailed vibrational study of 3,3,-benzylidenebis(4-hydroxycoumarin) (phenyldicoumarol, PhDC) based on both experimental (IR and Raman) and calculated (DFT) vibrational spectra. To help the assignment of the PhDC vibrational modes, the vibrational spectrum of the monomeric building block, 4-hydroxycoumarin (4-HC), was also considered. The PhDC and 4-HC vibrational spectra were calculated and assigned at the B3LYP/6-31G* optimized geometries. The vibrational spectra of the La(III), Ce(III) and Nd(III) complexes with PhDC are discussed in a comparative study with the vibrational spectrum of the free PhDC ligand. The ,(CCH)ip, ,(CCH)op and ,(COH)ip vibrational modes as well as in-plane phenyl- and in-plane coumarin rings deformations were observed as strong bands in the Raman spectrum of PhDC and can be considered as a characteristic for the compound. Because of the very low IR intensity, these modes were not detected in the IR spectrum. Informative ligand vibrational modes were selected and their behaviors in the Ln(III) complexes were further studied to suggest the type of the PhDC binding mode to Ln(III) ions. Copyright © 2006 John Wiley & Sons, Ltd. [source] Bacterial diversity in maize rhizospheres: conclusions on the use of genetic profiles based on PCR-amplified partial small subunit rRNA genes in ecological studiesMOLECULAR ECOLOGY, Issue 1 2003Achim Schmalenberger Abstract A cultivation-independent approach based on polymerase chain reaction (PCR)-amplified partial small subunit rRNA genes and genetic profiling by single-strand conformation polymorphism (SSCP) was used to characterize the bacterial diversity inhabiting the rhizosphere of maize plants grown on an agricultural field. The community structures of two cultivars, a genetically engineered and a nonengineered variety, different herbicide regimes and soil tillage were compared with each other at two sampling dates. SSCP-profiles were generated with DNA from bacterial cell consortia with primers hybridizing to evolutionarily highly conserved rRNA gene regions. On silver-stained gels, each profile consisted of approx. 50 distinguishable bands. Similarity analyses of patterns recorded by digital image analyses could not detect any difference between cultivars or treatments that was greater than the variability between replicates. A total of 54 sequences recovered from different bands were identified and grouped into operational taxonomical units (OTUs). Surprisingly, only five of 40 OTUs contained sequences of both samplings. Three different bands from a profile were selected to test whether this small overlap was due to an incomplete recovery of sequences. From a faint band, two different OTUs were found when 12 clones were analysed, and from two strong bands 24 and 22 OTUs were detected from a total of 26 and 36 clones, respectively. The OTUs belonged to phylogenetically different groups of bacteria. Gene probes that were developed to target different bands of the profiles, however, indicated in Southern blot analyses that patterns between treatments, replicates and samplings, and even from two different growing seasons were highly conserved. Our study demonstrates that community profiles can consist of more sequences than detectable by staining and that gene probes in Southern blot can be a useful control to investigate the composition of microbial communities by genetic profiles. [source] | ||||||||||