Host-guest interactions between xanthones and water: the role of O-H center dot center dot center dot O, C-H center dot center dot center dot O, and pi center dot center dot center dot pi contacts in the channel- and cage-type frameworks

In this article were studied two xanthone derivatives known as 1,5-dihydroxy-8-methoxyxanthone (I) and 1,3,7-trihydroxy-8-methoxyxanthone (II), which show one water molecule into their crystal structures. In xanthone I, there are water wires contributing to build up channel-like cavities along the c axis, whereas in xanthone II the water is surrounded by three xanthone molecules forming a cage-type structure. The geometries of I and II were optimized using the density functional theory method with B3LYP functional, and the results were compared with crystal structure. Both theoretical and experimental investigations reveal a concordance between structural parameters, with the xanthone core presenting an almost flat conformation and substituents adopting the more stable orientations. In the two compounds, the hydroxyl group linked at position 1 is involved in a resonance-assisted hydrogen bond with the carbonyl group. Besides, the supramolecular arrangement of the host/guest systems are stabilized mainly by classical intermolecular hydrogen bonds (O-H center dot center dot center dot O) involving xanthone-to-water and xanthone-to-xanthone. In addition, C-H center dot center dot center dot O weak hydrogen bonds, as well as pi-pi interactions play an important role to stabilize the crystal self-assembly of xanthones I and II. The results reported here underline the role of inclusion of water molecules and their different arrangement into the crystal structure of two xanthone host/guest systems.

Imaginative construction of care: the nursing professional experience in a remote care service

The direction of care delivery goes from the action to the being; a process built from professional experience, which gains special characteristics when the service is delivered by telephone. The goal of this research was to understand the interaction between professionals and users in a remote care service; to do so, a research is presented, using Grounded Theory and Symbolic Interactionism as theoretical references. Data were collected through eight interviews with professionals who deliver care by telephone. The theoretical understanding permitted the creation of the theoretical model of the Imaginative Construction of Care, which shows the interaction processes the professional experiences when delivering care by telephone. In this model, individual and social facts are added, showing the link between the concepts, with special emphasis on uncertainty, sensitivity and professional responsibility, as essential components of this experience.

The basic antioxidant structure for flavonoid derivatives

An antioxidant structure-activity study is carried out in this work with ten flavonoid compounds using quantum chemistry calculations with the functional of density theory method. According to the geometry obtained by using the B3LYP/6-31G(d) method, the HOMO, ionization potential, stabilization energies, and spin density distribution showed that the flavonol is the more antioxidant nucleus. The spin density contribution is determinant for the stability of the free radical. The number of resonance structures is related to the pi-type electron system. 3-hydroxyflavone is the basic antioxidant structure for the simplified flavonoids studied here. The electron abstraction is more favored in the molecules where ether group and 3-hydroxyl are present, nonetheless 2,3-double bond and carbonyl moiety are facultative.

Challenges for Brazilian MNCs' international human resources management

Multinationals from emerging countries such as Brazil now take the path of internationalisation where early movers have already been. However, these companies have to develop new tools to deal with their own challenges, since they come from countries with different historical backgrounds and specificities. This paper explores challenges for Brazilian MNCs in terms of HRM when operating abroad. It presents the results of six cases of Brazilian MNCs through a grounded theory study. Results show these companies had to deal with their former economic turbulence, shortage of qualified workforce to work internationally and the need to develop HRM competencies to operate globally.

On the Deactivation Mechanisms of Adenine-Thymine Base Pair

In this contribution, the multiconfigurational second-order perturbation theory method based on a complete active space reference wave function (CASSCF/CASPT2) is applied to study all possible single and double proton/hydrogen transfers between the nucleobases in the adenine-thymine (AT) base pair, analyzing the role of excited states with different nature [localized (LE) and charge transfer (CT)] and considering concerted as well as step-wise mechanisms. According to the findings, once the lowest excited states, localized in adenine, are populated during UV irradiation of the Watson-Crick base pair, the proton transfer in the N-O bridge does not require high energy in order to populate a CT state. The latter state will immediately relax toward a crossing with the ground state, which will funnel the system to either the canonical structure or the imino-enol tautomer. The base pair is also capable of repairing itself easily since the imino-enol species is unstable to thermal conversion.

Uma contribuição empírica para geração de métodos de planejamento e gestão

No conhecimento em Administração, não é simples encontrar a discussão sobre como sistematizar uma pesquisa acadêmica para a criação de métodos de gestão (frameworks). Como planejar uma pesquisa exploratória, qualitativa e interdisciplinar, para a geração de métodos de planejamento e gestão, é o foco neste trabalho. A pesquisa bibliográfica (desk research), a análise documental, a grounded theory e o estudo de caso são métodos de pesquisa que podem ser utilizados nos trabalhos que produzem sequências de etapas gerenciais, apesar da importância de muitos outros na pesquisa qualitativa. A contribuição empírica deste trabalho começa com a apresentação de diferentes métodos de gestão, aprovados recentemente em journals e conferências acadêmicas, e que foram construídos sob um método (processo) comum de pensamento. Na sequência, além da discussão de como estruturar uma pesquisa científica para a geração de métodos gerenciais, apresentam-se os processos para publicação (e reconhecimento) dessa linha de trabalho.

Discovery of hearing impairment by the family: seeing an idealized future collapse

OBJECTIVE: To portray the family experience when the discovery of hearing impairment in their child. METHODS: Qualitative research with Symbolic Interactionism and Grounded Theory as theoretical and methodological frameworks. Data collection instrument: semi-structured interview. The study included nine families (32 participants). RESULTS: The theme, "Seeing an idealized future collapse", shows that for the family, discovered the possibility of having a child with hearing loss is a moment that involves many negative feelings. CONCLUSION: Discover the hearing loss has a meaning of the expected loss of the perfect child, frustrated expectations and uncertain future. The family has been inadequately approached and the diagnosis has been made late, which requires immediate changes to the practices of professionals.