Para além das fronteiras da química: relações entre filosofia, psicologia e ensino de química

The concepts of molecule and of molecular structure are so central to understand chemical phenomena that seems to be no doubt about the uniqueness of its meanings. Nevertheless, the idea that the world exhibits a multiform structure and that to different spheres of the world correspond different ways of knowing (Berger & Luckmann, 1967) has received support from different areas of scientific inquiry. Bachelard (1940, 1982) showed that a single philosophical doctrine is not enough to describe all the different ways of thinking when we try to explain a single concept. Wooley's question about the possibility of deducing the concept of molecular structure from quantum theory (Wooley, 1978) strengthened the feasibility of thinking the concept of molecule as a profile that encompasses different meanings. Moreover, research on students' learning of scientific concepts have brought to light that students use several ideas to explain scientific and everyday phenomena which are different from those learned in formal schooling. These ideas are not extinguished or replaced by scientific concepts, despite the efforts to do so in science classes. The common sense and scientific ways of understanding and talking about reality seems to be complementary in the same sense of the Bohr's complementarity (Halliday & Martin, 1993). So, we have to include in our profile of the concept of molecule not only scientific but also common sense zones. Drawing from Bachelard's notion of epistemological profile, from the history of science and from the research on children's ideas in science, we have developed the idea of a conceptual profile and used it to analyse basic scientific concepts, such as the concepts of matter and physical states of matter (Mortimer, 1995) and to investigate new ways to teach them. In the present paper, we will discuss the zones that might constitute a conceptual profile of molecule. The need of complementary views to account for the molecular structure in different contexts bring important issues for understanding and teaching chemistry, which will be discussed further in the article.

Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho

The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented. The atomic charges and dipoles from the Quantum Theory of Atoms in Molecules (QTAIM) model was programmed for Morphy98, Gaussian98 and Gaussian03 programs outputs, but for the ChelpG parameters only the Gaussian programs are supported. Results of illustrative but new calculations for the water, ammonia and methane molecules at the MP2/6-311++G(3d,3p) theoretical level, using the ChelpG and QTAIM/Morphy charges and dipoles are presented. These results showed excellent agreement with analytical results obtained directly at the MP2/6-311++G(3d,3p) level of theory.

A topologia molecular QTAIM e a descrição mecânico-quântica de ligações de hidrogênio e ligações de di-hidrogênio

Hydrogen bonds formed through the interaction between a high electronic density center (lone electron pairs, π or pseudo-π bonds) and proton donors cause important electronic and vibrational phenomena in many systems. However, it was demonstrated that proton donors interact with hydrides, such as alkali and alkaline earth metals (BeH2, MgH2, LiH and NaH), what yields a new type of interaction so-called dihydrogen bonds. The characterization of these interactions has been performed at light of the Quantum Theory of Atoms in Molecules (QTAIM), by which the electronic densities ρ are quantified and the intermolecular regions are characterized as closed-shell interactions through the analysis of the Laplacian field ∇2ρ.

O ESTADO DA ARTE DA LIGAÇÃO DE HIDROGÊNIO

Along the historical background of science, the hydrogen bond became widely known as the universal interaction, thus playing a key role in many molecular processes. Through the available theoretical approaches, many of these processes can be unveiled on the basis of the molecular parameters of the subject intermolecular system, such as the variation of bond length and mainly the frequency shift observed in the proton donor. Supported by the natural bond analysis (NBO) with the quantification of the hybridization contributions, the structural deformations and vibrational effects cited above are also attributed to the outcome of the intermolecular interaction strength, which consequently can be estimated by means of the quantum theory of atoms in molecules (QTAIM) as well as evaluated by the symmetry-adapted perturbation theory (SAPT). Moreover, to identify the preferential interaction sites for proton donors and acceptors, the molecular electrostatic potential (MEP) is useful in this regard.

Organizing resistance movements: contribution of the political discourse theory

The main purpose of this paper is to explore the possibility of articulating Political Discourse Theory (PDT) together with Organizational Studies (OS), while using the opportunity to introduce PDT to those OS scholars who have not yet come across it. The bulk of this paper introduces the main concepts of PDT, discussing how they have been applied to concrete, empirical studies of resistance movements. In recent years, PDT has been increasingly appropriated by OS scholars to problematize and analyze resistances and other forms of social antagonisms within organizational settings, taking the relational and contingent aspects of struggles into consideration. While the paper supports the idea of a joint articulation of PDT and OS, it raises a number of critical questions of how PDT concepts have been empirically used to explain the organization of resistance movements. The paper sets out a research agenda for how both PDT and OS can together contribute to our understanding of new, emerging organizational forms of resistance movements.

GLOBAL AND LOCAL REACTIVITY DESCRIPTORS FOR PICLORAM HERBICIDE: A THEORETICAL QUANTUM STUDY

In this work, we studied the reactivity of picloram in the aqueous phase at the B3LYP/6-311++G(2d,2p) and MP2/6-311++G(2d,2p) levels of theory through global and local reactivity descriptors. The results obtained at the MP2 level indicate that the cationic form of picloram exhibits the highest hardness while the anionic form is the most nucleophilic. From the Fukui function values, the most reactive site for electrophilic and free radical attacks are on the nitrogen in the pyridine ring. The more reactive sites for nucleophilic attacks are located on the nitrogen atom of the amide group and on the carbon atoms located at positions 2 and 3 in the pyridine ring.

Evaluation of group electronegativities and hardness (softness) of group 14 elements and containing functional groups through density functional theory and correlation with NMR spectra data

Quantum Chemical calculations for group 14 elements of Periodic Table (C, Si, Ge, Sn, Pb) and their functional groups have been carried out using Density Functional Theory (DFT) based reactivity descriptors such as group electronegativities, hardness and softness. DFT calculations were performed for a large series of tetracoordinated Sn compounds of the CH3SnRR'X type, where X is a halogen and R and R' are alkyl, halogenated alkyl, alkoxy, or alkyl thio groups. The results were interpreted in terms of calculated electronegativity and hardness of the SnRR'X groups, applying a methodology previously developed by Geerlings and coworkers (J. Phys. Chem. 1993, 97, 1826). These calculations allowed to see the regularities concerning the influence of the nature of organic groups RR' and inorganic group X on electronegativities and hardness of the SnRR'X groups; in this case, it was found a very good correlation between the electronegativity of the fragment and experimental 119Sn chemical shifts, a property that sensitively reflects the change in the valence electronic structure of molecules. This work was complemented with the study of some compounds of the EX and ER types, where E= C, Si, Ge, Sn and R= CH3, H, which was performed to study the influence that the central atom has on the electronegativity and hardness of molecules, or whether these properties are mainly affected for the type of ligand bound to the central atom. All these calculations were performed using the B3PW91 functional together with the 6-311++G** basis set level for H, C, Si, Ge, F, Cl and Br atoms and the 3-21G for Sn and I atoms.

The notion of process in nonstandard theory and in Whiteheadian metaphysics

In this article I intend to show that certain aspects of A.N. Whitehead's philosophy of organism and especially his epochal theory of time, as mainly exposed in his well-known work Process and Reality, can serve in clarify the underlying assumptions that shape nonstandard mathematical theories as such and also as metatheories of quantum mechanics. Concerning the latter issue, I point to an already significant research on nonstandard versions of quantum mechanics; two of these approaches are chosen to be critically presented in relation to the scope of this work. The main point of the paper is that, insofar as we can refer a nonstandard mathematical entity to a kind of axiomatical formalization essentially 'codifying' an underlying mental process indescribable as such by analytic means, we can possibly apply certain principles of Whitehead's metaphysical scheme focused on the key notion of process which is generally conceived as the becoming of actual entities. This is done in the sense of a unifying approach to provide an interpretation of nonstandard mathematical theories as such and also, in their metatheoretical status, as a formalization of the empirical-experimental context of quantum mechanics.