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Showing 1 to 20 of 25 for “"NBO"”.
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The effects of the Newborn Behavioural Observation approach on mothers’ curiosity and interest in interpreting their infants’ mental states
… of the Newborn Behavioural Observation (NBO) approach would affect mothers’ self-rated curiosity and interest in interpreting their infants’ mental states after controlling for maternal-foetal attachment. The sample comprised 60 expectant mothers that were evenly divided into two groups. …
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CO2 in Silikatschmelzen
… von einem CO2-haltigen Alkalisilikatglas mit NBO/T = 0,98 wurde unter Normalbedingungen mit Infrarot- (IR) und Raman-Spektroskopie untersucht. Im Alkalisilikatglas zeigen die Raman-Spektren klar eine polymerisierende Wirkung des CO2. In den Albit-Diopsidgläsern ist der Einfluss des CO2 auf die …
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Electronic and solvent effects on monosaccharide conformations
… in Molecules (AIM) and Natural Bond Orbital (NBO) analyses were applied. Gaseous phase simulation results for both glucose and galactose gave hydroxymethyl rotational preferences of gg>tg>gt and gt>gg>tg respectively. These confrontational preferences can be rationalised in terms of an …
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Electronic and solvent effects on monosaccharide conformations
… in Molecules (AIM) and Natural Bond Orbital (NBO) analyses were applied. Gaseous phase simulation results for both glucose and galactose gave hydroxymethyl rotational preferences of gg>tg>gt and gt>gg>tg respectively. These conformational preferences can be rationalised in terms of an …
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Synthesis and Computational Studies of a New Class of Lanthanide Niobate Cluster : [Ln<sub>4</sub>(H<sub>2</sub>O)<sub>8</sub>(SO<sub>4</sub>)<sub>5</sub>(NbO<sub>3</sub>)<sub>2</sub>]+3H<sub>2</sub>O; Ln= Dy, Tb
… sub>(H<sub>2</sub>O)<sub>8</sub>(SO<sub>4</sub>)5(NbO<sub>3</sub>)<sub>2</sub>]·3H<sub>2</sub>O; Ln= Dy, Tb under acidic conditions is reported. Structures were determined by crystallography and time-dependent density functional theory (TD-DFT) was used to provide insight into photo-induced …
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Sixteen valence-electron species containing boron: structural diversity abounds
… F, H₂] system have also been evaluated. AIM and NBO analyses have been carried out to gain an understanding of the bonding in the various isomeric forms of [B, C, F, H₂] and [B, N, O, H₂].
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Experimental Determinations and Modelling of the Viscosity of Multicomponent Natural Silicate Melts: Volcanological Implications
… of the chemical, structure-related parameter NBO/T. Initial addition of network modifying elements to a fully polymerised liquid (i.e. NBO/T=0) results in a rapid increase in F. However, at NBO/T values above 0.4-0.5 further addition of a network modifier has little effect on fragility. This …
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Molecular dynamics simulations of the electrical conductivities of high temperature metallurgical slags
… alone. The proportion of nonbridging oxygen (NBO) and bridging oxygen (BO) atoms were determined from simulation and shown to be in reasonable agreement with theoretical prediction, with the number of NBOs increasing as the number of network modifying cations increase. Bridging oxygen atoms …
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Synthesis and Reactivity of Anthracene-Based Molecular Precursors for Low-Valent Boron Species
… formation of the bicyclic borinate ester ⁱPr₂NBOA, an easily isolable solid that unimolecularly fragments to ⁱPr₂NBO + A upon heating to moderate temperatures in solution. This rare free, monomeric oxoborane has been demonstrated to undergo cycloadditions with a number of organic substrates …
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Að lesa í merki ungbarna 0-3 mánaða: Fræðilegt yfirlit á eflingu öruggra tengsla
… merki ungbarna (Newborn behavioral observation (NBO)) er aðferð sem hjúkrunarfræðingar geta notað í samvinnu við foreldra 0-3ja mánaða ungbarna. Hjúkrunarfræðingar og foreldrar horfa á atferli ungbarnsins og lesa í sam¬einingu hvað það er að segja. Þannig geta þau kynnst styrkleikum barnsins og …
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Efeito anomérico em rearranjos de Hurd-Claisen e investigações termocinéticas de seus estados de transições
… no conjunto gaussiano do programa. A análise da NBO permitiu estimar as interações hiperconjugativas entre os orbitais doadores e receptores, as diferenças de energias orbitalares e a estabilidade deste carbono anomérico. Os resultados obtidos mostraram que a conformação axial é preferencial …
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Synthesis and characterisation of d-Bi2O3 related materials stabilised by substitutions of Ca, Ga, Nb and Re.
… novel isostructural materials Bi\(_{20}\)Ca\(_7\)NbO\(_{39.5}\) and Bi\(_{10.75}\)Ca\(_{4.375}\)GaO\(_{22}\) were also investigated. Both materials formed distorted \(\delta\)-Bi\(_2\)O\(_3\) related superstructures, derived as a monoclinic supercell based on a fluorite-related hexagonal subcell. …
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Fundamental computational investigations of halogen and chalcogen bonding : electronic structure and reactivity.
… potential surfaces, Natural Bond Orbital (NBO) analysis, and quantum theory of atoms in molecules analysis. The main projects here include local-mode vibrational analysis of multifaceted halogen-bonding reactions, which showed that multiple attractive interactions can occur to the same …
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Mechanistic Studies of Peptidylglycine Alpha-Amidating Monooxygenase (PAM)
… structures, PAM activity was correlated with NBO/MEP calculations on selected PHM-docked structures. This work concluded that the imino-oxy acetic acid was a favored substrate for PAM because its oxime electronically is very similar to the amide present in glycine-extended analogues.
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The electron density : a bridge between exact quantum mechanics and fuzzy chemical concepts
… Function (ELF), and the Natural Bond Orbital (NBO) approach. Of these partitioning schemes, the theories according to Bader (AIM), to Becke and Edgecomb (ELF) and according to Weinhold (NBO and Natural Resonance Theory, NRT), respectively, were reviewed in detail critically. Points of criticism …
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A COMPUTATIONAL INSIGHT OF C-H BOND ACTIVATION BY TRANSITION METAL COMPLEXES AND THE NATURE OF LANTHANIDE-TRANSITION METAL BONDS
… analysis techniques: natural bonding orbital (NBO), quantum theory of atoms in molecules (QTAIM), and energy decomposition analysis (EDA) were used to understand the nature of the bond between the lanthanide and transition metal in recently synthesized PyCp2Ln-TMCp(CO)2 (DyPyCp22- = …
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USING EXPERIMENTAL AND COMPUTATIONAL METHODS TO EVALUATE ANION COORDINATING ABILITY AND Z-SELECTIVE ISOMERIZATION OF TERMINAL ALKENES USING TUNGSTEN
… position it coordinated to the cation. Lastly, NBO calculations were performed to determine the charge on each atom of the ions before and after coordination to investigate how coordination affected the individual charges at each atom. The second focus is to find new catalysts for the …
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Zweifach Eisen-substituierte Silane, Silanole und Siloxane
… der exocyclischen Substituenten R. Struktur- und NBO-Analyse des cyclischen Metallasiloxans Cp(OC)(H)Fe[SiMe2O]2SiMe2 belegen den Einfluß des Cp(OC)(H)Fe-Fragmentes auf Struktur und Bindungsverhältnisse des Heterosiloxan Ringes. Relative thermodynamische Stabilitäten wurden für die diastereomeren …
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Synthesis Of 1,4-Triazolyl Combretacoumarins As Potential Anticancer Agents
… of PhN<sub>3</sub> and the 4-azidocoumarins, NBO coefficients of azido groups were analyzed using DFT calculations. This revealed that the coefficients of the <em>N</em>1 (the internal nitrogen atom directly connected to the coumarin ring) and <em>N</em>2 did not vary that much from …
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Vibrational spectroscopy and density functional theory calculations, a powerful approach for the characterization of pharmaceuticals and new organometallic complexes
… analysis (NPA) and natural bond orbital (NBO) calculations together with a detailed analysis of the IR and Raman experimental as well as calculated spectra of the new organometallic compounds, allowed us to study some special bonding situations (1-12) or to monitor the structural changes …
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