6.2.2. Definition of Effective Properties 3064 6.3. Response Properties to Magnetic Fields 3066 6.3.1. Nuclear Shielding 3066 6.3.2. Indirect Spin−Spin Coupling 3067 6.3.3. EPR Parameters 3068 6.4. Properties of Chiral Systems 3069 6.4.1. Electronic Circular Dichroism (ECD) 3069 6.4.2. Optical Rotation (OR) 3069 6.4.3. VCD and VROA 3070 7. Continuum and Discrete Models 3071 7.1. Continuum Methods within MD and MC Simulations 3072

/pdf/quantum-mechanical-continuum-solvation-models-3edv963g14.pdf

Quantum mechanical continuum solvation models.

This paper describes the contents of the 2016 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2012 and its updates during the intervening years. The HITRAN molecular absorption compilation is composed of five major components: the traditional line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, infrared absorption cross-sections for molecules not yet amenable to representation in a line-by-line form, collision-induced absorption data, aerosol indices of refraction, and general tables such as partition sums that apply globally to the data. The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional absorption phenomena, added line-shape formalisms, and validity. Moreover, molecules, isotopologues, and perturbing gases have been added that address the issues of atmospheres beyond the Earth. Of considerable note, experimental IR cross-sections for almost 300 additional molecules important in different areas of atmospheric science have been added to the database. The compilation can be accessed through www.hitran.org. Most of the HITRAN data have now been cast into an underlying relational database structure that offers many advantages over the long-standing sequential text-based structure. The new structure empowers the user in many ways. It enables the incorporation of an extended set of fundamental parameters per transition, sophisticated line-shape formalisms, easy user-defined output formats, and very convenient searching, filtering, and plotting of data. A powerful application programming interface making use of structured query language (SQL) features for higher-level applications of HITRAN is also provided.

/pdf/the-hitran-2008-molecular-spectroscopic-database-1ud8clpej3.pdf

The HITRAN 2008 molecular spectroscopic database

Jenny Schneider,*,† Masaya Matsuoka,‡ Masato Takeuchi,‡ Jinlong Zhang, Yu Horiuchi,‡ Masakazu Anpo,‡ and Detlef W. Bahnemann*,† †Institut fur Technische Chemie, Leibniz Universitaẗ Hannover, Callinstrasse 3, D-30167 Hannover, Germany ‡Faculty of Engineering, Osaka Prefecture University, 1 Gakuen-cho, Sakai Osaka 599-8531, Japan Key Lab for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, Shanghai 200237, China

Understanding TiO2 photocatalysis: mechanisms and materials.

In this work we investigated the antibacterial properties of differently shaped silver nanoparticles against the gram-negative bacterium Escherichia coli, both in liquid systems and on agar plates. Energy-filtering transmission electron microscopy images revealed considerable changes in the cell membranes upon treatment, resulting in cell death. Truncated triangular silver nanoplates with a {111} lattice plane as the basal plane displayed the strongest biocidal action, compared with spherical and rod-shaped nanoparticles and with Ag+ (in the form of AgNO3). It is proposed that nanoscale size and the presence of a {111} plane combine to promote this biocidal property. To our knowledge, this is the first comparative study on the bactericidal properties of silver nanoparticles of different shapes, and our results demonstrate that silver nanoparticles undergo a shape-dependent interaction with the gram-negative organism E. coli.

http://www.omnis-mg.hr/Radovi/EC-oblik-koreja.pdf

Does the antibacterial activity of silver nanoparticles depend on the shape of the nanoparticle? A study of the Gram-negative bacterium Escherichia coli.

Infrared spectroscopy of proteins.

Beer's law is the fundamental law of quantitative absorption spectroscopy because it relates the absorbance to the product of the concentration of each analyte and the pathlength of the cell. In this article, the theoretical requirements for Beer's law to be obeyed are given; these include the need for a collimated beam of monochromatic radiation and the need for a dilute homogeneous solution of the analyte. In practice, these requirements can be relaxed but in order for Beer's law to be obeyed, interaction between the analyte molecules that can cause the absorptivity to change as a function of concentration must be constant. The optimum condition for quantitative spectroscopy is found when the transmittance is equal to 1/e. Baseline correction is sometimes needed to obtain the optimum result, but this may at times be a subjective operation. Instrumental effects on Beer's law linearity are discussed in some detail. For measurements of concentrated solutions made with a monochromator, the effect of stray radiation may be significant. The effect of instrumental resolution on Beer's law linearity is discussed in terms of the resolution parameter, which is the ratio of the width of the instrument line shape function to the full width of the band. Measuring the spectrum at low resolution only leads to nonlinear Beer's law behavior when the true peak absorbance is greater than about 0.5. Deviations from Beer's law for measurements made with a Fourier transform spectrometer are strongly dependent on the apodization function that is used. The Norton-Beer medium apodization is recommended for achieving Beer's law linearity over very wide concentration ranges.


Keywords:

Beer’s law;
quantitative absorption spectroscopy;
theoretical requirements;
chemical deviations;
instrumental deviations;
optimum transmittance;
stray light;
effect of resolution;
resolution parameter;
apodization function;
Norton–Beer apodization

Beer's Law

The effects of oral sulindac on renal hemodynamics were studied in normal subjects, elderly persons with mild renal failure, and patients with chronic renal disease. Renal function was measured before dosing and 24 hours and 28 days after oral sulindac. Effective renal plasma flow was reduced in all subjects after 24 hours. Effective renal plasma flow and the glomerular filtration rate were not altered after 28 days in control subjects, whereas effective renal plasma flow, but not glomerular filtration rate, was lower after 1 month in subjects with renal disease. None of these changes are likely to be of major clinical significance.



Clinical Pharmacology and Therapeutics (1985) 37, 298–300; doi:10.1038/clpt.1985.43

Acute and chronic effects of sulindac on renal function in chronic renal disease.

Applications of vibrational spectroscopy in food science: Volume I: Instrumentation and fundamental applications.

The vibrational absorption spectra of some substituted benzenes have been measured in the range 50 to 450 cm -1 . The compounds were measured as liquids, in solutions, as crystalline solidsat low temperature, and in polyethylene matrices. The extension of the infrared spectrum to very low frequencies has made it possible to determine new values for many fundamental vibrations. An assignment of all the vibrational frequencies in the low-frequency range has been made, from the infrared and Raman data, for p -dihalogeno-benzenes, p -halogenotoluenes, p -halogeno-nitrobenzenes, and for some mono-substituted benzenes. Some measurements have been made on the marked variation of intensity of the lowest frequency bending mode of p -dihalogeno-benzenes.

Far Infrared Spectra and Vibrational Assignments of Substituted Benzenes

The effects of resolution, spectral window, and background type on the predictive ability of classical least squares regression (CLS) on spectra measured by an open-path Fourier transform (OP/FT-IR) spectrometer were tested in some detail. It is shown that the most accurate quantitative results are obtained by using equidistant backgrounds, reduced spectral windows, and low resolution. The effect of interfering compounds is shown to be particularly serious when CLS regression is used to process OP/FT-IR spectra.

Effects of Resolution on Quantification in Open-Path Fourier Transform Infrared Spectrometry under Conditions of Low Detector Noise. 2. Partial Least Squares Regression

Peter R. Griffiths

Papers

Beer's Law

Acute and chronic effects of sulindac on renal function in chronic renal disease.

Applications of vibrational spectroscopy in food science: Volume I: Instrumentation and fundamental applications.

Far Infrared Spectra and Vibrational Assignments of Substituted Benzenes

Effects of Resolution on Quantification in Open-Path Fourier Transform Infrared Spectrometry under Conditions of Low Detector Noise. 2. Partial Least Squares Regression