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[1] [2] In physical and analytical chemistry, infrared spectroscopy (IR spectroscopy) is a technique used to identify chemical compounds based on the way infrared radiation is absorbed by the compound. The absorptions in this range do not apply only to bonds in organic molecules.
Infrared spectroscopy (IR spectroscopy or vibrational spectroscopy) is the measurement of the interaction of infrared radiation with matter by absorption, emission, or reflection. It is used to study and identify chemical substances or functional groups in solid, liquid, or gaseous forms. It can be used to characterize new materials or identify ...
One line of research uses graph invariants for generating hydrogen bond topologies and predicting physical properties of water clusters and ice. The utility of graph invariants was shown in a study considering the (H 2 O) 6 cage and (H 2 O) 20 dodecahedron, which are associated with roughly the same oxygen atom arrangements as in the solid and ...
Because of the low symmetry of the molecule, a large number of transitions can be observed in the far infrared region of the spectrum. Measurements of microwave spectra have provided a very precise value for the O−H bond length, 95.84 ± 0.05 pm and H−O−H bond angle, 104.5 ± 0.3°. [13]
In the IR spectrum, hydrogen bonding shifts the X−H stretching frequency to lower energy (i.e. the vibration frequency decreases). This shift reflects a weakening of the X−H bond. Certain hydrogen bonds - improper hydrogen bonds - show a blue shift of the X−H stretching frequency and a decrease in the bond length. [26]
Fourier transform infrared spectroscopy (FTIR) [1] is a technique used to obtain an infrared spectrum of absorption or emission of a solid, liquid, or gas. An FTIR spectrometer simultaneously collects high-resolution spectral data over a wide spectral range.
A water model is defined by its geometry, together with other parameters such as the atomic charges and Lennard-Jones parameters. In computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent, often using molecular dynamics or Monte Carlo methods.
1 H– 15 N HSQC spectrum of a fragment of the protein NleG3-2. Each peak in the spectrum represents a bonded N–H pair, with its two coordinates corresponding to the chemical shifts of each of the H and N atoms. Some of the peaks are labeled with the amino acid residue that gives that signal. [16