FT-IR vibrational spectrum and DFT:B3LYP/6-31G and B3LYP/6-311G structure and vibrational analysis of glycinate-guanidoacetate nickel (II) complex: [Ni(Gly)(Gaa)].

The glycinate-guanidoacetate nickel (II) complex was synthesized and obtained as a crystalline powder. The characterization of this complex was performed by means of the experimental methods: CHN-O elemental analysis, atomic absorption spectrometry, thermo-gravimetric analysis and infrared spectrum. Density functional theory calculations, DFT:B3LYP/6-31G and B3LYP/6-311G, were performed for the determination of geometrical structure and vibrational assignment for the glycinate-guanidoacetate nickel (II) complex. A full discussion of the framework vibrational modes was done using as criteria the study of the distorted geometric structures generated for each one of the vibrational modes in the low energy region. As results of this research we have obtained and characterized a novel complex, glycinate-guanidoacetate nickel (II), [Ni(Gly)(Gaa)], and we deduced the most probable structure using the experimental data of the infrared spectrum in conjunction with the theoretical DFT procedures. The calculated DFT spectra in the high and low energy regions agree well with the observed ones.

Fourier transform infrared and Raman spectra, and AB initio calculations for cadmium(II)-cysteinate glycinate complex [Cd(Cys)(Gly)].

The cysteinate glycinate cadmium(II) complex was synthesized and structural analysis was carried out using the following methods: determination of the C, H, N, S and O contents, thermogravimetry, infrared and Raman spectra. The most probable structure for the complex at a minimum of energy was calculated by the density functional theory (DFT):B3LYP/3-21G quantum mechanical method. The infrared and Raman spectra were analyzed and bands assigned through the DFT procedures, the stabilization energy being equal to: E(RB+HF-LYP)= -6442.67784a.u. Features of the infrared and Raman spectra confirm theoretical structural prediction with respect to the metal-ligand bonds: Cd-O, Cd-S and Cd-N. Full assignment of the vibrational spectra was also supported by a carefully analysis of the distorted geometries generated by the normal modes.

FT-IR vibrational spectrum and DFT:B3LYP/6-311G structure and vibrational analysis of bis-serinenickel(II) complex: [Ni(Ser)2].

The bis-serinenickel(II) complex was synthesized, and the Fourier-transforms infrared spectra in the regions 4000-370 and 700-30 cm(-1) was measured. The second derivative spectra and band deconvolution analysis was also obtained. Density functional theory calculations, DFT:B3LYP/6-311G, were performed for the determination of geometrical structure and vibrational assignment for the bis-serinenickel(II) complex. A full discussion of the framework vibrational modes was done using as criteria the geometry study of distorted structures generated for the vibrational modes. Incidentally, the normal coordinate analysis was carried out for the Ni(N)2(O)2 structural fragment. The calculated DFT spectra in the high and low energy regions agree well with the observed ones.

Infrared spectrum, DFT: pBP86/DN** and NCA vibrational calculations of 2-methylthiosemicarbazide copper(II) nitrate [Cu(2MeTSC)2(NO3)2].

To elucidate tentative assignments of metal-ligand modes of thiosemicarbazide complexes, a structural study and a assignment of the normal vibrations of 2-methylthiosemicarbazide copper(II) nitrate, [Cu(2MeTSC)(2)(NO(3))(2)] have been done through the ab initio DFT: pBP86/DN** procedure, and through the normal coordinate analysis (NCA). In the vibrational calculations, the elongated CuONO(2) bonds of the nitrate groups were considered in the CS and CN tautomers of the complex. DFT calculations had revealed that the infrared spectra can be well interpreted through the CN tautomer, failing in the prediction of the -NO(2) group wavenumbers. A little difference stabilization energy for the tautomers were found: for the CN tautomer was E=-3487,36376a.u., and for the CS tautomer, E=-3473,93598a.u. The observed combination bands at 1763.0 and at 1754.0 cm(-1) are an indicative that the -NO(3)(-) groups acts as monodentate ligands. Calculations had confirmed the experimental assignment of the infrared spectrum.

Fourier-transform infrared spectrum of aspartate hydroxo-aqua nickel (II) complex and DFT-B3LYP/3-21G and 6-311G structural and vibrational calculations.

Aspartate hydroxo-aqua nickel (II) complex was synthesized and the structural analysis was carried out through the following methods: determination of the C, N, O and H contents, thermogravimetry and infrared spectrum. Several hypothetic structures were calculated by means of DFT: B3LYP/3-21G and B3LYP/6-311G quantum mechanical method. For [Ni(Asp)(OH)(H(2)O)] we have obtained the minimum of energy and no imaginary frequencies in the calculated infrared spectrum. Moreover, the experimental FT-infrared spectrum shows that the two N-H stretching follow the Bellamy-Williams relation proposed for primary amines. Coordination water bands were also observed in the infrared spectrum. For reasons of accomplishment, the Fourier transforms infrared and Raman spectra of acid aspartic were also discussed.

Structural analysis and Fourier transform infrared and Raman spectra of dibutoxyphosphoryl benzylisothiourea.

A structural analysis for dibutoxyphosphoryl benzylisothiourea (DBBT) was carried out by mass spectrometry, 1H NMR, 13C NMR, infrared and Raman spectroscopy. The Fourier transform infrared and Fourier transform Raman spectra of liquid of DBBT were carried out with the purpose of studying the tautomerism (structures I and II) and the behavior of the more polar absorption's bands in different solvents, i.e., absorption's of the P=O and C=N bands. The results suggest the existence of tautomerism in the pure (liquid) compound and in solution of CHCl(3), CH(2)Cl(2), CHBr(3), and THF, C(2)H(4)Cl(2) and C(2)H(4)Br(2). The solvent interaction with the P=O band was characterized by the presence of a new band in the region of the O-H absorption. A vibrational assignment of the IR bands and Raman shifts was done and is proposed in this paper.

Vibrational study of dialkylphosphonates: di-n-propyl- and di-i-propylphosphonates by semiempirical and ab initio methods.

Fourier transform infrared and Fourier transform Raman spectra of n-C(3)H(7) and i-C(3)H(7) dialkylphosphonates have been obtained. Semiempirical AM1 and the ab initio orbital molecular RHF/6-31G* theories have been used to study the molecular geometry, and the harmonic vibrational spectra with the purpose to assist the experimental assignments of these compounds. An extensive discussion on the assignment of the C-C, C-O, P-O and P=O stretching is carried out based on experimental data of compounds which have the propyl and isopropyl groups, as well as comparing the vibrational spectra of propane. Most of the RHF/6-31G* and AM1 results, once applied the appropriate scaling factor, showed an excellent agreement with the experimental wavenumbers. A few calculated frequencies related to CC and CO stretching do not agree well with the experimental trends.

Clinical impact of histidine-ketoglutarate-tryptophan (HTK) cardioplegic solution on the perioperative period in open heart surgery patients.

BACKGROUND: Ischemia-reperfusion injury during open heart surgery related to unsuccessful myocardial protection may increase morbidity or mortality. We analyze the clinical outcome after cardiac surgery with a cardioplegic solution based on intracellular components added with histidine-ketoglutarate-tryptophan. METHODS: Thirty patients programmed for elective open heart surgery were randomized into two groups. In group I (n = 15), myocardial protection was carried out with Bretschenider solution (HTK), and in group II (n = 15) with conventional crystalloid cardioplegia. The incidence of arrhythmias, inotropic support requirement, and length-of-stay in the intensive care unit were evaluated. RESULTS: During reperfusion, there was no difference in incidence of arrhythmias; however, in the postoperative period group I had a lower incidence of arrhythmias (p = 0.001). Inotropic support (p = 0.003) and length-of-stay in the intensive care unit (p = 0.037) were lower in group I. There were no deaths in either group. CONCLUSIONS: It was concluded that myocardial protection with Bretschneider solution effectively decreases incidence of arrhythmias, inotropic support, and length-of-stay in the intensive care unit.

[The professional title of urbanist in Venezuela: the experience of the Universidad Simon Bolivar]. / El titulo profesional de urbanista en Venezuela: la experiencia de la Universidad Simon Bolivar.

PIP: The principles and concepts of the profession of urbanism are presented, and the experience of the University Simon Bolivar in the field is summarized. The perspective of urbanism is that the chaos and poor quality of life in many Latin American metropolitan areas are problems that can be solved through creation of an urban authority that would reconcile urban growth with quality of space and rationality of process. The field of urbanism was dominated for its first century by architects, engineers, and hygienists. In the 1960s, undergraduate programs were designed in town planning, city planning, and urban planning in Great Britain and the US to offer interdisciplinary training, with greater emphasis on the social sciences, mathematical methods of modeling, and distinctness from architecture. The university Simon Bolivar created an urbanism program in 1975, which like other Latin American programs gave somewhat greater emphasis to training in spatial design than did the US and British programs. The program has continued to be based on a systemic focus and the union of design and management in urban planning practice. The object of study has been redefined to encompass not just the city but the general environment. The program in its first 20 years has had internal problems such as the tendency of some professors to over-emphasize their own disciplines and insufficient training in management techniques, and external problems such as the negative societal image of urbanism and urbanization. Reinforcement of the computer capabilities and faculty should enable the program to meet future challenges.^ieng

Unreliable supply of potable water and elevated Aedes aegypti larval indices: a causal relationship?

We investigated the hypothesis that a deficient supply of piped water was causing a high prevalence of water storage containers, which in turn, become important aquatic habitats of Aedes aegypti in a small town in Venezuela. The House (71.2%) and Breteau indices (229) were considerably elevated. Prevalent positive containers were: metal drums, small disposable containers (bottles, tins, etc.), tires, house plants (flowers in vases and plants in pots with earth) and tanks. Most people reported frequent interruptions in the supply of piped water and considered it to be unreliable. The frequency of interruptions in the supply of water was positively correlated with the House and Container indices, and with the number of positive containers, water-storage devices and positive water-storage devices per house. Even people who considered that they had an adequate supply of water kept numerous water storage containers. Most people (60%) said they would not stop storing water even in the event of the establishment of a reliable supply of piped water.

[Psychosocial variables associated to housing conditions colonized by the vector of Chagas' disease]. / Variables sicosociales que se asocian a la vivienda en condiciones de colonización por el vector de la Enfermedad de Chagas.

The Venezuelan unfinished housing that prevails in the rural areas (palm roof and unfinished walls) is the main factor for the settlement of the Chagas' Disease vector in the country. This research had as principal objective: to explore the social behavior variable that maintain housing in such condition. It was carried out in the Municipality of Tinaquillo, Cojedes State, an endemic zone of this disease. The research was based on a previous study on the same subject. The sample used in that study was revised and improved and the analysis methods were changed. A rural sample was obtained applying the following technics: multivariable analysis, factorial analysis of multiple correspondence and cluster analysis. The results show the existence of four social behavioral types which are associated to the housing condition. The 2/4 group represents a majority group (55.93% of the individuals). In this group the reinitiation of the disease transmission cycle is more feasible due to the existence of a higher number of negative conditions, objective and subjective, associated to the unfinished housing.