Water spectra vibrational state

The secondary structure of proteins may also be assessed using vibrational spectroscopy, fourier transform infrared spectroscopy (FTIR), and Raman spectroscopy both provide information on the secondary structure of proteins. The bulk of the literature using vibrational spectroscopy to study protein structure has involved the use of FTIR. Water produces vibrational bands that interfere with the bands associated with proteins. For this reason, most of the FTIR literature focuses on the use of this technique to assess structure in the solid state or in the presence of non-aqueous environments. Recently, differential FTIR has been used in which a water background is subtracted from the FTIR spectrum. This workaround is limited to solutions containing relatively high protein concentrations. 

We consider a two-fraction (mixed) model comprising the librational (LIB) and vibrational (VIB) states illustrated by Fig. 1. We shall show that consideration of the LIB and VIB states enables the calculation of the water spectrum, as well as that of ice, irrespective of the nature of these states. 

Intermolecular forces involving sulfur hexafluoride molecules have been discussed in several papers (91, 121, 122, 194, 350, 296). Other studies include (a) molecular volume (254), (b) stopping of alpha particles (16,117), (c) transfer of energy by collision (205), (d) mutual diffusion of H2 and SF6 (291), (e) mutual solubilities of gases, including SF , in water (197), (f) salting out of dissolved gases (219), (g) compressibility (193) (h) Faraday effect (161), (i) adsorption on dry lyophilized proteins (14), (j) effect of pressure on electronic transitions (231), (k) thermal relaxation of vibrational states (232), (1) ultraviolet spectrum (295), (m) solubility in a liquid fluorocarbon (280). 

The case of water is particularly convenient because the required high Ka states may be detected in the solar absorption spectrum. However, it is difficult to observe the necessary high vibrational angular momentum states in molecules, which can only be probed by dispersed fluorescence or stimulated emission techniques. On the other hand, it is now possible to perform converged variational calculations on accurate potential energy surfaces, from which one could hope to verify the quantum monodromy and assess the extent to which it is disturbed by perturbations with other modes. Examples of such computed monodromy are seen for H2O in Fig. 2 and LiCN in Fig. 12. 

Increasing the initial concentration of zeaxanthin to 10 4 M, Figure 8.6b, produces a different dependence on the ethanol/water ratio. Under these initial conditions, adding water to a final ethanol/water ratio of 3 2 leads to a distinctly different absorption spectrum than that observed at lower initial concentration. The vibrational structure of the S2 state is preserved and a new absorption band characteristic of J-aggregates appears at 530 nm. When the water content was increased... 

The molecular time scale may be taken to start at 10 14 s following energy absorption (see Sect. 2.2.3). At this time, H atoms begin to vibrate and most OH in water radiolysis is formed through the ion-molecule reaction H20+ + H20 H30+ + OH. Dissociation of excited and superexcited states, including delayed ionization, also should occur in this time scale. The subexcitation electron has not yet thermalized, but it should have established a quasi-stationary spectrum its mean energy is expected to be around a few tenths of an eV. 

The infrared (IR) spectra of 1,10-phenanthroline, its hydrate and perchlorate in the region 600-2000 cm-1 have been obtained, and the principal features of the spectra interpreted.66 Further studies on the IR spectra of 1,10-phenanthroline,67-69 substituted 1,10-phenanthrolines,70,71 and 1,7-phenanthroline67 have also been reported. The IR spectrum of 4,7-phenanthroline in the region 650-900 cm-1 has been analyzed, and the C—H out-of-plane deformation frequencies were compared with those of phenanthrene and benzo[/]quinoline.72 The IR spectra of salts of 1,10-phenanthroline have been taken, and the NH vibrations determined.28,73 Infrared spectroscopy has been used to detect water associated with 1,10-phenanthroline and some of its derivatives on extraction into nitromethane from aqueous solution.74 The Raman spectrum of 1,10-phenanthroline has been compared with its IR spectrum.75 Recently, the Raman and IR spectra of all ten isomeric phenanthrolines were measured in solution and solid states, and the spectra were fully discussed.76... 

Benesi and Jones (2) reported a broad 1100-cm-1 band in their study of the water-silica gel system. They also assigned the 870-cm-1 band to a bending vibration of SiOH groups and mention a reference (8) which states that silanols have a strong absorption band in the 830-880-cm-1 region. The presence of liquid water has obscured any possible detection of SiOH frequency in the present investigation, but it would probably be detectable if D20 were to be used as a solvent in place of water, because of its transparency in this range of the IR spectrum. 

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