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We have studied the infrared spectrum of solid parahydrogen at different orthohydrogen impurity levels in the mid-infrared (MIR) region between 600-2000 cm-1 and in the near infrared/visible (NIR/VIS) region between 10 000-16 500 cm-1. The most important new observations in the MIR region, obtained with a single pass through an absorption cell 4.75 cm in length, are the U0(0) + S0(0) double transition around 1520 cm-1, broadened to about 20 cm-1 by roton delocalization, and the single orthohydrogen transition U0(1) at 1619.12 cm-1, which was previously observed only in normal hydrogen. For the NIR/VIS measurements an internal multireflection cell with 14-cm absorption path length was used. Of particular interest here is the second overtone band of solid hydrogen including double transitions of the type Q2(J) + Q1(J') (J = 0, 1; J' = 0, 1). At 10 241.07 cm-1 the new single transition W2(0) could be observed. For several double transitions in the NIR/VIS region a fine structure is observed, which can be explained by anisotropic interaction in rotationally excited pairs of molecules. The treatment of the fine structure of the Q2(0) + S1(0) transition leads to the prediction of a considerable intensity of the triple transition Q2(0) + Q1(0) + S0(0). Stimulated by this result we have found the triple transitions Q1(0) + Q1(0) + S0(0) at 8660 cm-1 and S1(0) + Q1(0) + S0(0) at 8990 cm-1 in the first overtone region. At 12 788 cm-1 we detected an absorption feature that we have assigned to the triple transition S1(0) + Q1(0) + Q1(0). We explain the infrared activity of this transition in terms of a three-body process, a dipole moment induced within a triplet of hydrogen molecules by successive pairwise induction. Copyright 1998 Academic Press.
J Mol Spectrosc 1998 Apr
PMID:New Infrared Transitions in Solid Parahydrogen in the MIR and NIR/VIS Regions 953 90

Emission spectra of the a1Delta(a2) --> X21 and b1Sigma+(b0(+)) --> X3Sigma-(X10(+), X21) transitions of SbF, SbCl, SbBr, and SbI have been observed in the near-infrared spectral region. The antimony halide radicals were generated and excited in a fast-flow system by reaction of antimony vapor (Sbx) with the halides and microwave-discharged oxygen. The NIR chemiluminescence was measured with a Fourier-transform spectrometer equipped with Ge and InSb detectors. The spectra contain the known b1Sigma+(b0(+)) --> X3Sigma-(X10(+), X21) transitions in the range 730-910 nm and the hitherto unknown a1Delta(a2) --> X21 transitions in the range 1600-1900 nm. Vibrational analyses have yielded improved molecular constants for the X10(+), X21, and b0(+) states and the following constants of the a2 states (in cm-1): 121SbF: Te = 6815.6(5), omegae = 615.75(3), omegaexe = 2.62(1); 121Sb35Cl: Te = 6546.3(2), omegae = 379.8(1), omegaexe = 1.20(2); 121Sb79Br: Te = 6496.4(4), omegae = 265.9(2), omegaexe = 0.55(3); 121SbI: Te = 6366.7(3), omegae = 214.20(5), omegaexe = 0.430(9), where the numbers in parentheses are the standard deviations of the parameters. Copyright 1999 Academic Press.
J Mol Spectrosc 1999 May
PMID:The b1Sigma+(b0(+)) --> X3Sigma-(X10(+), X21) and a1Delta(a2) --> X21 Transitions of SbF, SbCl, SbBr, and SbI. 1019 Nov 59

The photophysical properties of the Zn salt of octaethylcorrphycene (compound 1) and the doubly protonated octaethylcorrphycene (compound 2) were determined in benzene solutions. Fluorescence spectra and fluorescence quantum yields of phiF (1) = 0.03+/-0.02 and PF (2) = 0.06+/-0.02 were measured. The triplet-triplet absorption spectra were obtained by means of flash-photolysis experiments. The triplet quantum yield values phiT (1) = 0.79+/-0.08 and phiT (2) = 0.82+/-0.08 were obtained by using laser-induced optoacoustic spectroscopy. The quantum yield of singlet molecular oxygen generation in air-saturated solutions, phidelta (1) = 0.55+/-0.07 and phidelta (2) = 0.38+/-0.05, were also measured using time resolved NIR luminescence.
Spectrochim Acta A Mol Biomol Spectrosc 2000 Oct
PMID:Photophysical properties of corrphycenes. 1105 48

Gas-phase emission spectra of the hitherto unknown free radical BiNa have been measured in the NIR range with a Fourier transform spectrometer. The emissions were observed from a fast-flow system in which bismuth vapor in argon carrier gas was passed through a microwave discharge and mixed with sodium vapor in an observation tube. Two systems of blue-degraded bands observed in the ranges 8900-9800 and 7200-7800 cm(-1) were measured at high spectral resolution and vibrational and rotational analyses were performed. To aid in the analysis of the experimental data, a series of relativistic configuration interaction calculations has been carried out to obtain potential curves for the low-lying states of BiNa and also electric dipole transition moments connecting them. As in the isovalent BiH system, the ground state of BiNa is found to be X(3)Sigma(-) with a spin splitting of about 1769 cm(-1). The first excited state is A(3)Pi, and the observed band systems are assigned to the transitions A(3)Pi(A(2)0(+)) --> X(3)Sigma(-)(X(1)0(+), X(2)1). Comparison with earlier work on the isovalent BiH system emphasizes that the relative weakness of the varsigma MO in BiNa is responsible for qualitative differences in the electronic spectra of these two systems. Copyright 2000 Academic Press.
J Mol Spectrosc 2000 Dec
PMID:Experimental and Theoretical Study of the Electronic States and Spectra of BiNa. 1114 86

Gas-phase emission spectra of the hitherto unknown free radical TeLi have been measured in the NIR range with a Fourier-transform spectrometer. The emissions were observed from a fast flow system in which tellurium vapor in argon carrier gas was passed through a microwave discharge and mixed with lithium vapor in an observation tube. Two systems of blue-degraded bands were measured at high spectral resolution in the ranges 8000-9000 and 5700-6700 cm(-1) and vibrational and rotational analyses were performed. In order to aid in the analysis of the experimental data, a series of relativistic configuration interaction calculations has been carried out to obtain potential curves for the low-lying states of TeLi and the isovalent TeH and also electric dipole transition moments connecting them. As in the TeH system, the ground state of TeLi is found to be X(2)Pi(i), but with a remarkably smaller spin-orbit splitting. The TeLi calculations indicate a strongly bound A(2)Sigma(+) state, while in TeH the analogous state is computed to lie significantly higher at approximately 32 000 cm(-1), and it is strongly predissociated. Based on the theoretical analysis, the observed TeLi band systems are assigned to the transitions A(2)Sigma(+)(A1/2)-->X(1)(2)Pi(3/2)(X(1)3/2) and A(2)Sigma(+)(A1/2)-->X(2)(2)Pi(1/2)(X(2)1/2). Analysis of the spectra has yielded the molecular constants (in cm(-1)) X(1)(2)Pi(3/2):omega(e)=457.49(3), omega(e)x(e)=2.482(9), B(0)=0.408908(8); X(2)(2)Pi(1/2): T(e)=2353.44(3), omega(e)=456.28(4), omega(e)x(e)=2.635(8), B(0)=0.414954(8), p(0)=1.00637(4); A(2)Sigma(+): T(e)=8574.64(2), omega(e)=437.81(3), omega(e)x(e)=2.581(8), B(0)=0.423903(8), p(0)=-0.19915(2), where the numbers in parentheses are the standard deviations of the parameters. Comparison of the isovalent TeLi and TeH systems emphasizes that the difference in bonding character (ionic in TeLi vs covalent in TeH) is responsible for qualitative differences in the electronic spectra of these two molecules. Copyright 2001 Academic Press.
J Mol Spectrosc 2001 Apr
PMID:Experimental and Theoretical Study of the Electronic States and Spectra of TeH and TeLi. 1128

The FT-MIR/FT-FIR and NIR-FT-Raman spectra of orthorhombic alpha-Zn3(PO4)2 x 4H2O (alpha-hopeite) and monoclinic Zn2Fe(PO4)2 x 4H2O (phosphophyllite), including deuterated samples, have been measured in the polycrystalline state at room temperature and below. The distribution of vibrational levels was related to the results of complete unit-cell group analyses. The number of uncoupled OD stretching modes of alpha-hopeite (isotopically dilute samples) strongly exceeds that expected from the number of hydrogen positions of the structure reported. In contrast, unequivocal assignment of the four hydrogen bonds of phosphophyllite has been performed. The distortion of the phosphate tetrahedra, as revealed from both site group and unit-cell group splitting of the PO stretching modes, is found to be almost equal in both compounds, in accordance with the identical tetrahedral linkage scheme.
Spectrochim Acta A Mol Biomol Spectrosc 2001 Mar 01
PMID:Vibrational analysis of iron and zinc phosphate conversion coating constituents. 1130 May 69

The electronic properties of Sm-containing metallofullerenes, Sm@C74, Sm@C76 (I, II), Sm@C78, Sm@C80, Sm@C82 (I, II, III) and Sm@C84 (I, II, III), are characterized by UV-Vis-NIR absorption spectroscopy and electron energy-loss spectroscopy (EELS). The UV-Vis-NIR absorption spectra of Sm@C74, Sm@C80, Sm@C82 (I, II, III) and Sm@C84 (I, II) are quite similar to those of the corresponding Ca, Sr, Ba, Eu, Tm, Yb-based metallofullerenes. In contrast, the absorption spectra of Sm@C76 (I, II), Sm@C78 and Sm@C84(III) show a novel feature: the onset for Sm@C78 is observed approximately 2600 nm, which corresponds to a small band gap (approximately 0.5 eV). Furthermore, the oxidation states of Sm atom in the various fullerene cages are investigated by EELS, which reveals that the Sm atom takes +2 oxidation state in the fullerene cages. A probable rationale for the tendency to have the Sm2+ state is presented based on a simple thermochemical cycle model.
J Mol Graph Model 2001
PMID:Intrafullerene electron transfers in Sm-containing metallofullerenes: Sm@C2n (74 < or = 2n < or = 84). 1139 76

UV-Vis-NIR diffuse reflectance spectra of heteropoly acids of the type of H4PVMo11O40.xH2O were recorded with improved spectroscopic equipment for different times on helium stream at room temperature. A broad asymmetric absorption band with a maximum at 740-780 nm in the visible range and a shoulder at 900-1000 nm in the near infrared range is identified. With increasing time on stream the intensity of this band grows appreciably: simultaneously, the water peaks at 1430 and 1925 nm decrease. Focusing on a single mixed-valence V4+-Mo6+-cluster, a model is suggested for the description of the experimental results. The model takes into account electron transfer, low symmetry crystal fields and vibronic interaction. The absorption band shape calculation is performed within the semiclassical limits. The band shape is shown to be determined both by the optical d-d transitions in V4+ and Mo5- and the intervalence V4+-Mo6+ optical transition. Appreciable changes in the band intensity are attributed to the increase in the electron transfer parameter due to water loss. Quite good agreement with the experiment was found for a reasonable set of transfer and vibronic parameters.
Spectrochim Acta A Mol Biomol Spectrosc 2002 Jan 01
PMID:Influence of dehydration effects on the optical spectra of H4PVMo11O40 in the visible and near infrared range: intra- and intercenter optical transitions in the V-Mo cluster. 1180 37

A near-infrared Fourier transform Raman (NIR-FTR) spectroscopic technique was utilized to determine the chemical structure of lignin in a woody matrix. In the NIR-FTR spectra of coniferaldehyde and coniferyl alcohol, the Raman bands for the carbonyl group and the alpha, beta unsaturated bond were detected at 1620 and 1660 cm(-1), respectively. These peaks were also found in the NIR-FTR spectra of chemically synthesized lignins, isolated lignin from conifer wood, and conifer wood meal. Upon the reduction of carbonyl groups in the lignin samples and wood meal, the band at 1620 cm(-1) disappeared; on the other hand, the band at 1660 cm(-1) remained unchanged. However, upon the oxidation of reduced lignin at the benzyl hydroxyl group using dicyanodichrolobenzoquinone, the band at 1620 cm(-1) clearly appeared, strongly suggesting that the band at 1620 cm(-1) can be assigned as a carbonyl marker band. The hydrogenation reaction optimized for the reduction of the unsaturated bond in lignin caused the disappearance of the band at 1660 cm(-1), indicating that the band at 1660 cm(-1) is an alpha, beta unsaturated bond marker band. The change in carbonyl content during the wood decay process was also shown to be monitored using the Raman intensity of the carbonyl marker band. It was indicated that the NIR-FTR spectroscopic techniques were suitable analytical method for a rapid and nondestructive analysis of wood samples.
Spectrochim Acta A Mol Biomol Spectrosc 2002 Aug
PMID:Determination of the carbonyl groups in native lignin utilizing Fourier transform Raman spectroscopy. 1221 46

The modification of kaolinite surfaces through mechanochemical treatment has been studied using a combination of mid-IR and near-IR spectroscopy. Kaolinite hydroxyls were lost after 10 h of grinding as evidenced by the decrease in intensity of the OH stretching vibrations at 3695 and 3619 cm(-1) and the deformation modes at 937 and 915 cm(-1). Concomitantly an increase in the hydroxyl-stretching vibrations of water is observed. The mechanochemical activation (dry grinding) causes destruction in the crystal structure of kaolinite by the rupture of the O-H, Al-OH, Al-O-Si and Si-O bonds. Evidence of this destruction may be followed using near-IR spectroscopy. Two intense bands are observed in the spectral region of the first overtone of the hydroxyl-stretching vibration at 7065 and 7163 cm(-1). These two bands decrease in intensity with mechanochemical treatment and two new bands are observed at 6842 and 6978 cm(-1) assigned to the first overtone of the hydroxyl-stretching band of water. Concomitantly the water combination bands observed at 5238 and 5161 cm(-1) increase in intensity with mechanochemical treatment. The destruction of the kaolinite surface may be also followed by the loss of intensity of the two hydroxyl combination bands at 4526 and 4623 cm(-1). Infrared spectroscopy shows that the kaolinite surface has been modified by the removal of the kaolinite hydroxyls and their replacement with water adsorbed on the kaolinite surface. NIR spectroscopy enables the determination of the optimum time for grinding of the kaolinite. Further NIR allows the possibility of continual on-line analysis of the mechanochemical treatment of kaolinite.
Spectrochim Acta A Mol Biomol Spectrosc 2002 Nov
PMID:Modification of kaolinite surfaces through mechanochemical treatment--a mid-IR and near-IR spectroscopic study. 1247 29


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