Density Functional Study of Molecular Orbitals of Ferrocene and
... cobaltocene would have more charge than the ferrocene molecule. This is due to higher dipole moment and lower HOMO-LUMO energy gap indicated that the molecule is better reactive. This indicates that cobaltocene is more polar so that it will react with polar solvents like water. Since the separation ...
... cobaltocene would have more charge than the ferrocene molecule. This is due to higher dipole moment and lower HOMO-LUMO energy gap indicated that the molecule is better reactive. This indicates that cobaltocene is more polar so that it will react with polar solvents like water. Since the separation ...
Aalborg University 2010
... short range interactions such as van der Waals forces and surface charges are dominant and gravitational forces are negligible [Brinker and Scherer, 1990]. When the homogenous dispersion, present in the sol, rigidifies a gel will form. A gel made from colloidal sol particles is defined as a colloida ...
... short range interactions such as van der Waals forces and surface charges are dominant and gravitational forces are negligible [Brinker and Scherer, 1990]. When the homogenous dispersion, present in the sol, rigidifies a gel will form. A gel made from colloidal sol particles is defined as a colloida ...
Electronic spectra and hyperpolarizabilities of structurally similar
... As reported in our previous studies, these dyes are characterised by ICT bands and the absorption maximum for all these dyes exhibits solvent sensitivity, showing a bathochromic shift with increase in solvent polarity [13,14]. We carried out TDDFT calculations on the optimised geometries. The absorp ...
... As reported in our previous studies, these dyes are characterised by ICT bands and the absorption maximum for all these dyes exhibits solvent sensitivity, showing a bathochromic shift with increase in solvent polarity [13,14]. We carried out TDDFT calculations on the optimised geometries. The absorp ...
Introduction - St. Olaf College
... that bonds are not shown. Rather, each atom is displayed as a colored sphere that represents its approximate size. Thus, the space-filling model for a molecule provides a measure of its size. While lines between atoms are not drawn, the existence (or absence) of bonds can be inferred from the extent ...
... that bonds are not shown. Rather, each atom is displayed as a colored sphere that represents its approximate size. Thus, the space-filling model for a molecule provides a measure of its size. While lines between atoms are not drawn, the existence (or absence) of bonds can be inferred from the extent ...
A high-field solid-state Cl NMR and quantum chemical
... providing additional information to aid in the interpretation of NMR data.17,18,20–24,26 Both chlorine-35 (NA = 75.53%) and chlorine-37 (NA = 24.47%) are quadrupolar isotopes with nuclear spins of 3/2 and have significant quadrupole moments of 81.65 mb and 64.35 mb, respectively.27 Until the mid-n ...
... providing additional information to aid in the interpretation of NMR data.17,18,20–24,26 Both chlorine-35 (NA = 75.53%) and chlorine-37 (NA = 24.47%) are quadrupolar isotopes with nuclear spins of 3/2 and have significant quadrupole moments of 81.65 mb and 64.35 mb, respectively.27 Until the mid-n ...
Nuclear Magnetic Resonance and Potentiometric
... acid (NOTA) have been measured by potentiometry, and the protonation sequence of the various amino and carboxylate groups of NOTA has been studied in DzO as a function of pD from the chemical shifts of the nonlabile protons. Shielding constants for protonation of the amino groups were determined in ...
... acid (NOTA) have been measured by potentiometry, and the protonation sequence of the various amino and carboxylate groups of NOTA has been studied in DzO as a function of pD from the chemical shifts of the nonlabile protons. Shielding constants for protonation of the amino groups were determined in ...
Hyperfine Structure of Cs2 Molecules in Electronically Excited States
... answering this question for the fine structure constant α and the electron-proton mass ratio µ. For example, some rovibrational levels are very strongly affected by changes of µ and others not. Comparison of the frequencies for transitions into strongly and weakly affected rovibrational levels would ...
... answering this question for the fine structure constant α and the electron-proton mass ratio µ. For example, some rovibrational levels are very strongly affected by changes of µ and others not. Comparison of the frequencies for transitions into strongly and weakly affected rovibrational levels would ...
Perspectives on the Physical Chemistry of
... the atomic and molecular limit of discrete density of electronic states and the extended crystalline limit of continuous bands (Figure 1). Now in any material, there will be a size below which there is substantial variation of fundamental electrical and optical properties with size, which will be se ...
... the atomic and molecular limit of discrete density of electronic states and the extended crystalline limit of continuous bands (Figure 1). Now in any material, there will be a size below which there is substantial variation of fundamental electrical and optical properties with size, which will be se ...
G 3 Geochemistry Geophysics
... This site was first identified by water column anomalies in 1986 [Baker et al., 1987], and first visited by the U. S. Navy submersible DSV Sea Cliff in 1988 [Rona et al., 1990]. [7] Active venting is concentrated along two ridges which trend perpendicular to the slope of the eastern axial valley wal ...
... This site was first identified by water column anomalies in 1986 [Baker et al., 1987], and first visited by the U. S. Navy submersible DSV Sea Cliff in 1988 [Rona et al., 1990]. [7] Active venting is concentrated along two ridges which trend perpendicular to the slope of the eastern axial valley wal ...
Torque Spectroscopy for the Study of Rotary Motion in Biological
... Alternatively, “writhe” (Wr) occurs when the DNA helix buckles into looplike structures called plectonemic supercoils, or when the DNA wraps around proteins complexes, such as nucleosomes. Lk is the sum of Tw and Wr (Lk = Tw + Wr). As illustrated here, a decrease in linking number of −4 could be acc ...
... Alternatively, “writhe” (Wr) occurs when the DNA helix buckles into looplike structures called plectonemic supercoils, or when the DNA wraps around proteins complexes, such as nucleosomes. Lk is the sum of Tw and Wr (Lk = Tw + Wr). As illustrated here, a decrease in linking number of −4 could be acc ...
Ferroelectric Liquid Crystal Conglomerates
... energy is “per collective volume” of molecules. The similarities to a molecular isomerization, however, are more important than the differences for the purposes of this discussion. The transition from isotropic fluid to nematic LC can be considered a temperature-driven, or thermotropic, isomerizatio ...
... energy is “per collective volume” of molecules. The similarities to a molecular isomerization, however, are more important than the differences for the purposes of this discussion. The transition from isotropic fluid to nematic LC can be considered a temperature-driven, or thermotropic, isomerizatio ...
Monte Carlo Calculations for Alcohols and Their Mixtures with
... found that the OPLS alcohol force field13 is not transferable to the longer alcohols and to elevated temperatures. The force field proposed by van Leeuwen17 performed much better but required fine-tuning of the methyl group parameters for each alcohol. Similarly, the exp-6 force field for methanol a ...
... found that the OPLS alcohol force field13 is not transferable to the longer alcohols and to elevated temperatures. The force field proposed by van Leeuwen17 performed much better but required fine-tuning of the methyl group parameters for each alcohol. Similarly, the exp-6 force field for methanol a ...
Interaction of the C-terminal peptide from pigeon cytochrome C with
... Results on the application of SERS in peptides have been published by PodstawkaProniewicz et al. [18]; L-valine phosphonate dipeptides were studied by Fourier-transform infrared (FT-IR) spectroscopy, Fourier-transform Raman spectroscopy (FT-RS) and SERS. The band assignment was performed on the basi ...
... Results on the application of SERS in peptides have been published by PodstawkaProniewicz et al. [18]; L-valine phosphonate dipeptides were studied by Fourier-transform infrared (FT-IR) spectroscopy, Fourier-transform Raman spectroscopy (FT-RS) and SERS. The band assignment was performed on the basi ...
Clays form a class of technologically important - Eu
... According to Annex I of the contract, the main aim of this study is to explain the structural changes with the temperature of an iron-rich clay, as preliminary step to clarify the firing processes of the ancient ceramic technology. To this purpose, illite-rich clay samples were characterized using a ...
... According to Annex I of the contract, the main aim of this study is to explain the structural changes with the temperature of an iron-rich clay, as preliminary step to clarify the firing processes of the ancient ceramic technology. To this purpose, illite-rich clay samples were characterized using a ...
After referees Review article final_FINAL3
... required to restrict the field of view, higher throughput of light can be obtained compared to single point mapping. Through multiplexing, FPA technology enables each detector in the array to record an infrared spectrum simultaneously. Currently two principle types of array detectors are available. ...
... required to restrict the field of view, higher throughput of light can be obtained compared to single point mapping. Through multiplexing, FPA technology enables each detector in the array to record an infrared spectrum simultaneously. Currently two principle types of array detectors are available. ...
Matrix Isolation Spectroscopic and Theoretical Study of Carbon
... 930.8 and 907.7 cm−1 absorptions are appropriate for the symmetric and antisymmetric OTiO stretching vibrations, which are about 32.1 and 29.0 cm−1 red-shifted from the corresponding modes of TiO2 in solid neon. The titanium isotopic splittings can clearly be resolved for the antisymmetric stretchin ...
... 930.8 and 907.7 cm−1 absorptions are appropriate for the symmetric and antisymmetric OTiO stretching vibrations, which are about 32.1 and 29.0 cm−1 red-shifted from the corresponding modes of TiO2 in solid neon. The titanium isotopic splittings can clearly be resolved for the antisymmetric stretchin ...
Advanced Study of Switchable Spin Crossover Compounds Gavin Craig
... stretch vibration, represented in Figure 1.2.17 The horizontal displacement of the wells, ΔrHL, is due to the population of the anti-bonding eg orbitals in the quintet state, which causes longer metal-donor atom bond lengths than for the singlet state (typically, ΔrHL ~0.2 Å). The vertical displacem ...
... stretch vibration, represented in Figure 1.2.17 The horizontal displacement of the wells, ΔrHL, is due to the population of the anti-bonding eg orbitals in the quintet state, which causes longer metal-donor atom bond lengths than for the singlet state (typically, ΔrHL ~0.2 Å). The vertical displacem ...
Coherent Control of Atoms and Molecules
... model of the HHG control experiment, and with his help, we were able to demonstrate that we were controlling the process with attosecond precision. Hersch Rabitz was very excited when he heard about our experimental results in the control of HHG. We spoke with him quite extensively and worked in col ...
... model of the HHG control experiment, and with his help, we were able to demonstrate that we were controlling the process with attosecond precision. Hersch Rabitz was very excited when he heard about our experimental results in the control of HHG. We spoke with him quite extensively and worked in col ...