Computational tools for mechanistic discrimination in the reductive and metathesis coupling reactions mediated by titanium(IV) isopropoxide

A theoretical study has been carried out at the B3LYP/LANL2DZ level to compare the reactivity of phenyl isocyanate and phenyl isothiocyanate towards titanium(IV) alkoxides. Isocyanates are shown to favour both mono insertion and double insertion reactions. Double insertion in a head-to-tail fashion is shown to be more exothermic than double insertion in a head-to-head fashion. The head-to-head double insertion leads to the metathesis product, a carbodiimide, after the extrusion of carbon dioxide. In the case of phenyl isothiocyanate, calculations favour the formation of only mono insertion products. Formation of a double insertion product is highly unfavourable. Further, these studies indicate that the reverse reaction involving the metathesis of N,N-'-diphenyl carbodiimide with carbon dioxide is likely to proceed more efficiently than the metathesis reaction with carbon disulphide. This is in excellent agreement with experimental results as metathesis with carbon disulphide fails to occur. In a second study, multilayer MM/QM calculations are carried out on intermediates generated from reduction of titanium(IV) alkoxides to investigate the effect of alkoxy bridging on the reactivity of multinuclear Ti species. Bimolecular coupling of imines initiated by Ti(III) species leads to a mixture of diastereomers and not diastereoselective coupling of the imine. However if the reaction is carried out by a trimeric biradical species, diastereoselective coupling of the imine is predicted. The presence of alkoxy bridges greatly favours the formation of the d,l (+/-) isomer, whereas the intermediate without alkoxy bridges favours the more stable meso isomer. As a bridged trimeric species, stabilized by bridging alkoxy groups, correctly explains the diastereoselective reaction, it is the most likely intermediate in the reaction.

Nestmate discrimination in the social wasp Ropalidia marginata: chemical cues and chemosensory mechanism

Nestmate discrimination plays an important role in preserving the integrity of social insect colonies. It is known to occur in the primitively eusocial wasp Ropalidia marginata in which non-nestmate conspecifics are not allowed to come near a nest. However, newly eclosed females are accepted in foreign colonies, suggesting that such individuals may not express the cues that permit differentiation between nestmates and non-nestmates. As cuticular hydrocarbons (CHCs) have been implicated as chemosensory cues used in nestmate recognition in other species, we investigated, using bioassays and chemical analyses, whether CHCs can play a role in nestmate recognition in R. marginata. We found that individuals can be differentiated according to colony membership using their CHC profiles, suggesting a role of CHCs in nestmate discrimination. Non-nestmate CHCs of adult females received more aggression than nestmate CHCs, thereby showing that CHCs are used as cues for nestmate recognition. Contrarily, and as expected, CHCs of newly eclosed females were not discriminated against when presented to a foreign colony. Behavioural sequence analysis revealed the behavioural mechanism involved in sensing nestmate recognition cues. We also found that newly eclosed females had a different CHC profile from that of adult females, thereby providing an explanation for why young females are accepted in foreign colonies. (C) 2013 The Association for the Study of Animal Behaviour. Published by Elsevier Ltd. All rights reserved.

Economic measurement in public welfare economics : practical experiences on the regional level in Germany

Resumen: ¿Cuál es el precio justo para la asistencia social? Este artículo muestra que la medición económica efectuada en mercados basados en el valor de los servicios prestados podría responder esta pregunta. La medición económica puede hacer lo mismo en distintos campos del trabajo social aplicando diferentes métodos, tales como ofertas públicas o negociaciones calificadas. Después de dar un breve panorama teórico, se presentan y analizan en detalle dos proyectos alemanes. El artículo muestra cómo la introducción de mecanismos de negociación en la asistencia social expresados en términos de resultados pueden traer efectos positivos para las finanzas públicas, así como también para el bien común.

Implementation of a nursing competency assessment system in public hospitals

Numerous problems are frequently observed when nursing competency assessment systems (NCAS) are implemented. How to effectively implement a nursing competency assessment system, according to academic and practical contributions, is poorly reported in the literature. The purpose of this paper is to present a set of recommendations for public hospitals and nursing management in order to facilitate the implementation of a NCAS. To achieve this objective we have revised the existing literature and conducted a Delphi study with nursing managers and human resource managers of the public hospitals of the Basque Health Service. The results are that the implementation of a NCAS requires a well-planned strategy that managers must consider before implementing any NCAS. This strategy must include, at minimum, the following aspects: communication, training, leadership, and content where the NCAS is concerned. The context of the organisations and the cultural dimensions may also influence the results of the application of the system.

A review of spectral properties of plants and their potential use for crop/weed discrimination in row-crops

R. Zwiggelaar, 'A review of spectral properties of plants and their potential use for crop/weed discrimination in row-crops', Crop Protection 17 (3), 189-206 (1998)

Risikowahrnehmung und psychologische Reaktionen in öffentlichen Krisensituationen am Beispiel von Terrorattentaten / Risk perception and psychological reactions in public crisis situations using the example of terror attacks

The reactions to the 9/11 terror attacks were immense in the western population. In the current review, the impact of terror attacks is presented with surveys, clinical interviews, and scientific polls, which were identified in a comprehensive literature search. Results show that the fear of further terror attacks is comparatively overestimated in the population and is associated with numerous psychological consequences and reactions. The overestimation of the probability of further terror attacks is related among other reasons to its unique features and its strong representation in the media. Several independent studies proved that the number of stress symptoms and psychiatric diagnoses is associated with a high risk perception in relation to terror attacks. This was not only the case for victims of terror attacks, but also for people indirectly exposed to the terror attacks. In addition, there is evidence that the number of the stress symptoms correlate with the duration of TV consumption of new findings about terror attempts. Methodologically, there is a critical lack of more in-depth analyses to explain the development of risk perceptions and its influence on mental and physical health. Because of the international importance and cross-cultural differences, an international standardization of research is desirable. [In German] Die Reaktionen auf die Terrorattentate vom 9. September 2001 in New York waren in der westlichen Bevölkerung immens. In der vorliegenden Übersichtsarbeit werden die Auswirkungen von Terrorattentaten durch Einbeziehung bevölkerungsrepräsentativer Untersuchungen, Surveys, klinischer Interviews und Einstellungsbefragungen dargestellt, die über eine deskriptive Literaturrecherche ermittelt wurden. Als Ergebnis des Reviews zeigt sich, dass die Angst vor weiteren Terrorattentaten in der Bevölkerung vergleichsweise hoch und mit zahlreichen psychologischen Folgen und Reaktionen assoziiert ist. Die Einschätzung der Auftretenswahrscheinlichkeit eines Terrorattentats hängt unter anderem mit den besonderen Charakteristika und der hohen medialen Präsenz des Themas zusammen. Die Anzahl der Stresssymptome bis hin zu psychiatrischen Diagnosen erwies sich in mehreren unabhängigen Untersuchungen mit einer hohen Risikowahrnehmung assoziiert. Dies ließ sich nicht nur bei den Opfern von Terrorattentaten, sondern auch bei indirekt Betroffenen zeigen. Darüber hinaus gibt es mehrfache Belege dafür, dass die Anzahl der Stresssymptome mit der Dauer des TV-Konsums über Neuigkeiten zu Terrorattentaten zusammenhing. Als methodische Kritik ist an den gegenwärtigen Untersuchungsszenarien einzuwenden, dass es derzeit keine tiefer gehenden Analysen zur Entwicklung der Risikowahrnehmung und zu ihrem Einfluss auf die Gesundheit gibt. Aufgrund der internationalen Bedeutung des Themas und der interkulturellen Unterschiede im Umgang mit Krisensituationen ist eine internationale Standardisierung von Untersuchungszugängen wünschenswert.

Understanding and negotiating identity: Children from cross-community families in public care in Northern Ireland.

In Northern Ireland, most research on the impact upon children of living through the 'troubles' and in a divided society has assumed that children are from either the Catholic or Protestant community. There has been very little researchwith children from cross-community families who have one parent from a Catholic background and one from a Protestant background. it is know, however, that these children are over-represented in the public care system in Northern Ireland. The study reported in this paper addresses this gap in knowledge by exploring the experiences and views of children from cross-community families who are in public care in northern Ireland. The study has key messages for the development of services for looked after children from cross-community families, if these are to be delivered in accordance with legislative duties in Northern Ireland and in an anti-sectarian manner.