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The Push-pull character of two series of donor-acceptor triazenes has been quantified by C-13 and N-15 chemical shift differences of the partial N(1)=N(2) and N(3)=C(4) double bonds in the central linking C=N-N=N-C unit and by the quotient of the occupations of both the bonding pi and antibonding orbitals pi* of these partial double bonds. Excellent correlations of the two estimates, to quantify the push-pull effect, with the bond lengths strongly recommend the occupation quotients pi*/pi, the N-15 chemical shift differences Delta delta[N(l),N(2)], and the corresponding bond lengths as reasonable sensors for quantifying charge alternation along the C=N-N=N-C linking unit, for the donor- acceptor quality of the triazenes 1 and 2 and for the molecular hyperpolarizability beta(0) of these compounds. Within this context, certain Substances can be strongly recommended for NLO application.
Annual plants under cyclic disturbance regime : better understanding through model aggregation
(2008)
In their application for conservation ecology, 'classical' analytical models and individual-based simulation models (IBMs) both entail their specific strengths and weaknesses, either in providing a detailed and realistic representation of processes or in regard to a comprehensive model analysis. This well-known dilemma may be resolved by the combination of both approaches when tackling certain problems of conservation ecology. Following this idea, we present the complementary use of both an IBM and a matrix population model in a case study on grassland conservation management. First, we develop a spatially explicit IBM to simulate the long-term response of the annual plant Thlaspi perfoliatum (Brassicaceae), claspleaf pennycress, to different management schemes (annual mowing vs. infrequent rototilling) based on field experiments. In order to complement the simulation results by further analyses, we aggregate the IBM to a spatially nonexplicit deterministic matrix population model. Within the periodic environment created by management regimes, population dynamics are described by periodic products of annual transition matrices. Such periodic matrix products provide a very conclusive framework to study the responses of species to different management return intervals. Thus, using tools of matrix model analysis (e.g., loop analysis), we can both identify dormancy within the age-structured seed bank as the pivotal strategy for persistence under cyclic disturbance regimes and reveal crucial thresholds in some less certain parameters. Results of matrix model analyses are therefore successfully tested by comparing their results to the respective IBM simulations. Their implications for an enhanced scientific basis for management decisions are discussed as well as some general benefits and limitations of the use of aggregating modeling approaches in conservation.
Together with the nonsubstituted reference compound, para-methoxy- and para-nitro cyclohexyl benzoates have been synthesized and their conformational equilibria studied by low temperature NMR spectroscopy and theoretical DFT calculations. The free energy differences ;G° between axial and equatorial conformers were examined with respect to polar substituent influences on the conformational equilibrium of O-mono-substituted cyclohexane.
Tria-, penta-, hepta- and nonafulvenes (1-4) have been studied theoretically at the MP2 ab initio level of theory. For the global minimum structures, the occupation of the bonding ;C=C orbital of the exocyclic C=C double bond, obtained by NBO analysis, quantitatively proves ;-electron delocalization which can reveal partial 2-, 6- and 10-;-electron aromaticity, and 4-, 8- and 12-;-electron antiaromaticity of the ring moieties. Beside the corresponding occupation number, this conjugation was quantified by the length of the exocyclic C=C double bond whilst the (anti)aromaticity of the ring moieties of 1-4 was visualized and quantified by through space NMR shielding surfaces (TSNMRS).
The push-pull character of a series of para-phenyl substituted isophorone chromophores has been quantified by the 13C chemical shift difference of the three conjugated partial C=C double bonds and the quotient of the occupations of both the bonding and anti-bonding orbitals of these C=C double bonds as well. The correlations of the two push-pull quantifying parameters, and to the corresponding bond lengths, strongly recommend ;*c=c/ ;c=c as the general parameter to estimate charge alternation and as a very useful indication of the molecular hyperpolarizabilities for NLO application of the compounds studied.
Quantification of the (Anti)Aromaticity of Fulvalenes Subjected to -Electron Cross-Delocalization
(2008)
Fulvalenes 3-12 were theoretically studied at the ab initio level of theory. For the global minima structures, the occupation of the bonding (pi)C=C orbital of the interring C=C double bond obtained by NBO analysis quantitatively proves pi-electron cross-delocalization resulting in, at least partially, 2- or 6pi-electron aromaticity and 8pi- electron antiaromaticity for appropriate moieties. The cross-conjugation was quantified by the corresponding occupation numbers and lengths of the interring C=C double bonds, while the aromaticity or antiaromaticity due to cross- delocalization of the pi-electrons was visualized and quantified by through-space NMR shielding surfaces.
* 1. Large female insects usually have high potential fecundity. Therefore selection should favour an increase in body size given that these females get opportunities to realize their potential advantage by maturing and laying more eggs. However, ectotherm physiology is strongly temperature-dependent, and activities are carried out sufficiently only within certain temperature ranges. Thus it remains unclear if the fecundity advantage of a large size is fully realized in natural environments, where thermal conditions are limiting. * 2. Insect fecundity might be limited by temperature at two levels; first eggs need to mature, and then the female needs time for strategic ovipositing of the egg. Since a female cannot foresee the number of oviposition opportunities that she will encounter on a given day, the optimal rate of egg maturation will be governed by trade-offs associated with egg- and time-limited oviposition. As females of different sizes will have different amounts of body reserves, size-dependent allocation trade-offs between the mother"s condition and her egg production might be expected. * 3. In the temperate butterfly Pararge aegeria, the time and temperature dependence of oviposition and egg maturation, and the interrelatedness of these two processes were investigated in a series of laboratory experiments, allowing a decoupling of the time budgets for the respective processes. * 4. The results show that realized fecundity of this species can be limited by both the temperature dependence of egg maturation and oviposition under certain thermal regimes. Furthermore, rates of oviposition and egg maturation seemed to have regulatory effects upon each other. Early reproductive output was correlated with short life span, indicating a cost of reproduction. Finally, large females matured more eggs than small females when deprived of oviposition opportunities. Thus, the optimal allocation of resources to egg production seems dependent on female size. * 5. This study highlights the complexity of processes underlying rates of egg maturation and oviposition in ectotherms under natural conditions. We further discuss the importance of temperature variation for egg- vs. time-limited fecundity and the consequences for the evolution of female body size in insects.
A series of terbium- and europium-exchanged microporous-mesoporous zeolite Socony Mobil Five (MFI)-type materials such as Zeotile-1 and Zeogrid with varying Si/Al ratios was investigated using FTIR, PXRD, adsorption- desorption isotherms of N-2 at 77 K and time-resolved luminescence spectroscopy. Silylation of the lanthanides-exchanged Zeotile-1 and Zeogrid with hexadecyl trimethoxysilanes via post-synthesis grafting was also studied. The results showed that the lanthanide's photoluminescence spectra and decays were modified due to silylation. The different silylation effects in Zeotile-1 and Zeogrid were correlated with the textural properties of the investigated materials. (C) 2007 Elsevier B.V. All rights reserved.
Fred D'Aguiar
(2008)
Dionne Brand
(2008)
Caryl Phillips
(2008)
The aim of this work was to investigate the effect of decreased cytosolic pyruvate kinase (PKc) on potato (Solanum tuberosum) tuber metabolism. Transgenic potato plants with strongly reduced levels of PKc were generated by RNA interference gene silencing under the control of a tuber-specific promoter. Metabolite profiling showed that decreased PKc activity led to a decrease in the levels of pyruvate and some other organic acids involved in the tricarboxylic acid cycle. Flux analysis showed that this was accompanied by changes in carbon partitioning, with carbon flux being diverted from glycolysis toward starch synthesis. However, this metabolic shift was relatively small and hence did not result in enhanced starch levels in the tubers. Although total respiration rates and the ATP to ADP ratio were largely unchanged, transgenic tubers showed a strong decrease in the levels of alternative oxidase (AOX) protein and a corresponding decrease in the capacity of the alternative pathway of respiration. External feeding of pyruvate to tuber tissue or isolated mitochondria resulted in activation of the AOX pathway, both in the wild type and the PKc transgenic lines, providing direct evidence for the regulation of AOX by changes in pyruvate levels. Overall, these results provide evidence for a crucial role of PKc in the regulation of pyruvate levels as well as the level of the AOX in heterotrophic plant tissue, and furthermore reveal that these parameters are interlinked in vivo.
From the roots of the African plant Bulbine frutescens (Asphodelaceae), two unprecedented novel dimeric phenylanthraquinones, named joziknipholones A and B, possessing axial and centrochirality, were isolated, together with six known compounds. Structural elucidation of the new metabolites was achieved by spectroscopic and chiroptical methods, by reductive cleavage of the central bond between the monomeric phenylanthraquinone and -anthrone portions with sodium dithionite, and by quantum chemical CD calculations. Based on the recently revised absolute axial configuration of the parent phenylanthraquinones, knipholone and knipholone anthrone, the new dimers were attributed to possess the P- configuration (i.e., with the acetyl portions below the anthraquinone plane) at both axes in the case of joziknipholone A, whereas in joziknipholone B, the knipholone part was found to be M-configured. Joziknipholones A and B are active against the chloroquine resistant strain K1 of the malaria pathogen, Plasmodium falciparum, and show moderate activity against murine leukemic lymphoma L5178y cells.
The boundary paradigm (Rayner, 1975) with a novel preview manipulation was used to examine the extent of parafoveal processing of words to the right of fixation. Words n + 1 and n + 2 had either correct or incorrect previews prior to fixation (prior to crossing the boundary location). In addition, the manipulation utilized either a high or low frequency word in word n + 1 location on the assumption that it would be more likely that n + 2 preview effects could be obtained when word n + 1 was high frequency. The primary findings were that there was no evidence for a preview benefit for word n + 2 and no evidence for parafoveal-on-foveal effects when word n + 1 is at least four letters long. We discuss implications for models of eye-movement control in reading.
Oidium pedaliacearum sp. nov. (; O. sesami, nom. inval.) and Podosphaera macrospora comb. et stat. nov. (; Sphaerotheca alpina f. macrospora) are introduced, and the taxonomy and distribution of Erysiphe celosiae is discussed. New host species and new collections of Erysiphe cruciferarum (on Cleome hassleriana), E. flexuosa (on Aesculus hippocastanum), E. hedwigii (on Viburnum carlesii), E. heraclei (on Tinguarra montana), E. cf. macleayae (on Macleaya cordata), E. prunastri (on Prunus cerasifera), E. sedi (on Sedum aff. spectabilis), E. trifolii (on Trigonella caerulea), Golovinomyces cichoracearum (on Argyranthemum pinnatifidum subsp. succulentum), G. cf. hydrophyllacearum (on Nemophila menziesii), G. orontii (on Nolana spp.), G. cf. orontii (on Tiarella cordifolia), Neoerysiphe cumminsiana (on Bidens cf. ferulifolia), Oidium clitoriae (on Clitoria ternatea), O. cf. hortensiae (on Philadelphus coronarius), O. pedilanthi (on Pedilanthus tithymaloides), Oidium (Pseudoidium) sp. (on Utricularia alpina), Podosphaera sp. (on Bergia capensis), Sawadaea bicornis (on Acer platanoides) and S. tulasnei (on Acer ginnala and A. tatarica) are recorded from France, Germany, Greece and Mexico.
Reduction of 4-nitro-1-ethyl-1H-1,2,3-triazole with aluminum in alkaline medium resulted in a syn-isomer of 1,2- bis(1-ethyl-1H-1,2,3-triazol-4-yl)diazene 1-oxide. The latter according to the data of X-ray diffraction analysis existed in the crystal as the most stable s-cis,s-trans-conformer, and in solution, as showed NMR data, as a mixture of s-cis,s-trans- and s-trans,s-trans-conformers. The data of quantum-chemical calculations are in agreement with the results of the structural studies.
The mutual dependencies of characteristic quantities for an isotope selective photoionization, namely optimization efficiency, target state population, and wave packet dephasing are presented for the NaK dimer. A pre- optimized pulse shape obtained from the maximization of the isotopomer ratio 23Na39K/23Na41K for the first excited electronic state serves as an initial guess for the subsequent optimization. For the ionization it provides almost vanishing population of the heavier ionic isotopomer and an ionic isotopomer ratio which is significant higher than the findings obtained from former investigations. The wave packet motions on the first excited state of the neutral molecule are in phase for both isotopomers. The optimization procedure, i.e. the simultaneous maximization of the 23Na39K+ photoionization yield and the minimization of the 23Na41K+ photoionization yield for the electronic ground state is based on optimal control theory and leads to a rise of ionic ground state population for both isotopomers related to a significant wave packet dephasing. Upon optimization the isotopomer ratio of the yields falls due to incidental resonances of vibronic transitions. The interplay of the observables are discussed and compared with the values obtained from an optimization which was started from a pure Gaussian pulse shape.
Monitoring animal populations in changing environments is crucial to wildlife conservation and management, but restrictions in resources are a recurring problem for wildlife managers and researchers throughout Africa. Land-use- induced shrub encroachment in Kalahari savannah rangelands has led to fragmentation of the landscape. Mammalian carnivores are particularly vulnerable to local extinction in fragmented landscapes, but their low numbers and their often nocturnal and secretive habits make them difficult to monitor. In this study, we tested the applicability of a passive tracking method and compared two measurement methods and index calculations for monitoring small carnivores across a grazing gradient in the southern Kalahari. During the four years of monitoring in a five-year period, we used the knowledge of indigenous Khoisan Bushmen for the identification of carnivore tracks on 640 sand transects (5 m x 250 m). Our results showed that this simple and inexpensive observation method enabled detailed monitoring of 10 small carnivore species across the grazing gradient. A binary index calculated an index based on presence/absence of a species' tracks on each transect, whereas the track intrusion index used the number of track intrusions to each transect for each species in its calculations. For less common species, the two indices were similar in trend and magnitude, because the number of intrusions to each transect was typically 1 or 0. Usually, the two indices showed relatively strong correlations. However, species with patchy distributions of higher numbers presented difficulties for the binary index to monitor trends, but not for the track intrusion index.
The introduction of a new powdery mildew disease on Rhus hirta in various parts of Germany (Brandenburg, Rhine- Westphalia, Sachsen-Anhalt and Saxony) is reported. The anamorph found on this host agrees well with the North American Podosphaera pruinosa. Although the teleomorph has not yet been found in Germany and a molecular study has not yet been possible due to the lack of fresh North American material for a comparison, there is little doubt that the European outbreak of the Rhus powdery mildew disease may be referred to as Podosphaera pruinosa. Morphology, taxonomy and distribution of Podosphaera species on Rhus and other hosts of the Anacardiaceae are discussed in detail.
This study investigated whether older adults could acquire the ability to perform 2 cognitive operations in parallel in a paradigm in which young adults had been shown to be able to do so (K. Oberauer & R. Kliegl, 2004). Twelve young and 12 older adults practiced a numerical and a visuospatial continuous memory updating task in single-task and dual-task conditions for 16 to 24 sessions. After practice, 9 young adults were able to process the 2 tasks without dual- task costs, but none of the older adults had reached the criterion of parallel processing. The results suggest a qualitative difference between young and older adults in how they approach dual-task situations.
We present an approach to the correlated dynamics of many-electron systems. We show, that the two-electron reduced density matrix (2RDM) can provide a suitable description of the real time evolution of a system. To achieve this, the hierarchy of equations of motion must be truncated in a practical way. Also, the computational effort, given that the 2RDM is represented by products of two-electron determinants, is discussed, and numerical model calculations are presented.
Linking elements in German are generally assumed to have developed either from suffixes indicating the genitive singular or from plural markers. In this paper it is argued that only the linking element -(e)s- evolved from an inflectional suffix, that of the genitive case, but not the syllabic linking elements -e-, -er- and -(e)n- homophonous with plural markers. For these linking elements the explanation is doubtful for a number of reasons. The present paper proposes an alternative explanation for the development of such interfixes, according to which both linking elements and plural markers have been grammaticalized from the same old Indo-European stem suffixes which indicated the declension class of the noun.. Their homophony is due to the fact that they both evolved from the same source. After the decline of the original endings, the indicators of moribund inflectional classes became afunctional 'junc' and were then reanalysed either as plural markers or as linking elements. This development of linking elements can thus be shown as a case of exaptation or regrammaticalization.