The crystal structure of the L1 metallo-beta-lactamase from Stenotrophomonas maltophilia at 1.7 A resolution

The emission spectrum of TaO, excited in a tantalum hollow cathode lamp, has been observed at high resolution using a Fourier transform spectrometer. In addition to previously known transitions, a number of new bands have been identified and assigned as belonging to two new electronic transitions: H2Pi1/2-X2Delta3/2 and K2Phi5/2-X2Delta3/2. A rotational analysis ofthe 0-0 and 0-1 bands of the H2Pi1/2-X2Delta3/2 transition and of the 0-1, 1-2, 0-0, 1-0, and 2-1 bands of theK2Phi5/2-X2Delta3/2 transition has been carried out, providing the following equilibrium constants for the ground X2Delta3/2 state:omegae = 1028.9060(15) cm-1, omegaexe = 3.58928(66) cm-1, Be = 0.40289737(139) cm-1, alphae = 0.00185445(83) cm-1, andre = 1.6873430(29) ?. The principal molecular constants for the H2Pi1/2 state are T00 = 20 634.32758 (40) cm-1,B0 = 0.3766867(31) cm-1, and r0 = 1.7450604(72) ?, while the equilibrium constants for the K2Phi5/2 state areomegae = 905.4549(15) cm-1, omegaexe = 3.67601(64) cm-1, Be = 0.37965102(36) cm-1, alphae = 0.00189370(21) cm-1, andre = 1.7382343(8) ?. Although the H2Pi1/2 and K2Phi5/2 states have been observed previously in matrix isolation experiments, our work on these states is the first in the gas phase. Copyright 1998 Academic Press.     

Methyl Isocyanide Hot Bands in the Region 1300-1560 cm-1

The hot bands accompanying the fundamentals nu6 and nu3 of CH3NC in the region 1300-1560 cm-1 observed in high-resolution Fourier transform recordings complemented by diode laser spectra have been analyzed. The observed transitions comprise 16 subbands of the pair of perpendicular E-E bands nu6± + nu8± - nu8± and nu7-/+ + 2nu80 - nu8± whose upper states form a Fermi dyad, 18 subbands of the A1,2-E perpendicular bands nu6-/+ + nu8± - nu8±/nu7± + 2nu8±2 - nu8± with upper states forming another Fermi dyad, and 8 subbands of the bi-parallel E-E band nu3 + nu8± - nu8±. The anharmonic, Coriolis, and l-type interactions which couple these upper states with each other and with the states nu7-/+ + 2nu8±2, nu4 + 3nu8±1, and nu4 + 3nu8±3 have been included in an 18 x 18 Hamiltonian matrix whose eigenvalues model the upper levels of the observed transitions. The values of 46 upper state spectroscopic constants and interaction constants have been adjusted by least squares to 950 observed lines. The results provide a reliable quantitative picture of the interacting states and yield accurate values for the spectroscopic constants of the various states and for the anharmonic constants x68, x68 (g68), and x38. Copyright 1997Academic Press     

Up-conversion luminescence from Nd~(3+) ions doped in NaBi(WO_4)_2 single crystal

The luminescence of Nd3+-doped in NaBi(WO4)2 single crystal was investigated from 10 K to room temperature.The excitation source was a pulsed dye laser in resonance into the(4G5/2+2G(1)7/2) levels of Nd3+ ions.Several blue emission bands in the up-conversion luminescence spectra corresponded to transitions from 2P1/2 to 4I9/2.Some violet bands corresponding to transitions of 4D3/2→(4I9/2,4I11/2,4I13/2) were also observed.For comparison,the luminescence spectra and decay curves excited by the pulsed 355 nm l...     

Comorbid panic disorder and major depression: implications for cognitive-behavioral therapy

The Fourier transform infrared spectrum of H3SiI has been recorded in the nu1/nu4 region from 2075 to 2315 cm-1 at an optical resolution of 2.3 x 10(-3) cm-1. The nu1/nu4 fundamental bands and the (nu1 + nu3) - nu3/(nu4 + nu3) - nu3 hot bands have been rotationally investigated. Numerous local perturbations have been observed in the nu1 and nu4 bands and in the hot bands. Without the lines involved in perturbations, more than 2900 transitions of the nu1/nu4 bands were used to determine the band origins and the vibration-rotation parameters of the nu1 = 1 and nuv4 = 1 states. A least-squares fit of 766 apparently unperturbed transitions of the hot bands gave the parameters of the nu1 = nu3 = 1 and nu4 = nu3 = 1 states. The l(2, 2) resonance in nu4 and the A1-E Coriolis coupling between nu1 and nu4 have been investigated. Most of the local perturbations have been studied individually using a simple model by which the main perturber for each resonance was identified. Copyright 1998 Academic Press.     

Nitrogen Broadening of Absorption Lines in the nu1, nu2, and nu3 Bands of H2S Determined by Applying an IR Diode Laser Spectrometer

With an infrared diode laser spectrometer in pulse mode we studied the N2 broadening of H2S absorption lines in the nu1, nu2, and nu3 bands. Altogether 22 lines were investigated: 16 lines from the R branch of the nu1 band (3 相似文献   

Rotation-Vibration Constants for the nu1, nu22, nu24, nu22 + nu24, and Ground States in Pyrrole (12C4H5N)

We have recorded the infrared absorption spectrum of pyrrole at 0.005 cm-1 spectral resolution using a Fourier transform interferometer. The rotational analysis of the symmetric out-of-plane C-H bend 22(1)0 fundamental band at 722.132993(5) cm-1 was performed, allowing 6760 lines to be assigned. These lines were fitted simultaneously to literature data on nu1 [A. Mellouki, R. Georges, M. Herman, D. L. Snavely, and S. Leytner, Chem. Phys. 220, 311-322 (1997)] and microwave lines [G. Wlodarczak, L. Martinache, J. Demaison, and B. P. Van Eijck, J. Mol. Spectrosc. 127, 200-208 (1988)]. A set of rotation parameters was determined for the ground state in Ir and IIIr representations, together with vibration-rotation constants for the v1 = 1 and v22 = 1 vibrational states. The fine structure in the strongest of the hot bands in that range was highlighted by division, from the experimental data, of the spectrum of the 22(1)0 band, computed using the vibration-rotation parameters. The rotational assignment of 930 lines in the strongest hot band was performed. The 22(1)024(1)1 vibrational assignment is proposed, leading to x22,24 = 1.90 cm-1. The transition dipole matrix element for the 22(1)0 band is estimated to || || = 2 x 10(-4) D. Copyright 1999 Academic Press.     

The Electronic Spectrum of Gaseous CoO in the Visible Region

Laser excitation spectra of gaseous CoO have been recorded using Doppler-limited intracavity spectroscopy and supersonic jet-cooled molecular beam methods. As seen in the molecular beam spectra there are nearly 100 bands arising from the X4Delta7/2 spin component of the ground state in the wavelength region 430-720 nm. All of them are very strongly red-degraded and most of them are perturbed. 59Co hyperfine broadenings or splittings have been observed in many. The bands can be arranged into five electronic transitions, together with a considerable number of "extra" bands induced by perturbations; two of the excited electronic states are 4Phi, while the other three, which lie within 1700 cm-1, are 4Delta. Semi-empirical calculations have been carried out for the 4Delta excited states, using exchange integrals transferred from the TiO and VO spectra; the predicted energies, spin-orbit structures, and relative intensities in absorption are consistent with the assignment of all three 4Delta states to the same electron configuration, (4ssigma)1(3ddelta)3(3dpi)2(3dsigma)1. It seems that there are extensive interactions between the excited 4Delta states, because only one of them gives rise to a recognizable, though irregular, long vibrational progression in absorption. The other two progressions die out abruptly and unexpectedly after three or four members, presumably as a result of interference effects; however, wavelength-resolved fluorescence studies, together with calculations of the Franck-Condon overlap integrals to the various vibrational levels of the ground state, show that the upper state progressions reappear following a region of confused absorption. All of the excited states show highly irregular variations of their vibrational intervals and rotational constants with the vibrational quantum number, v. The wavelength-resolved fluorescence spectra give evidence for new low-lying electronic states of CoO at 3038, 5989, and 9105 cm-1; based on its vibrational frequency the 3038 cm-1 state is possibly the sigmadelta4pi2 B4Sigma- state. Copyright 1997 Academic Press. Copyright 1997Academic Press     

Sub-Doppler Infrared Spectra and Torsion-Rotation Energy Manifold of Methanol in the CH-Stretch Fundamental Region

The infrared spectrum of jet-cooled methanol in the CH-stretch fundamental region has been investigated by two sub-Doppler laser techniques: optothermally detected molecular-beam electric resonance and direct-absorption slit-jet spectroscopy. With the aid of microwave-infrared double resonance and ground state combination differences, 27 subbands in the frequency range 2967 to 3027 cm-1 have been assigned to the nu2 fundamental. Perturbation systems in the K' = 0 E, -1 E, and -2 E symmetry subbands have been analyzed to yield matrix elements of 0.013, 0.041, and 0.75 cm-1, respectively. The A-E torsional tunneling splitting for J = 0 of the nu2 vibration of -3.26 cm-1 is of opposite sign and a factor of three smaller in magnitude than the ground state value of +9.12 cm-1. Copyright 1997 Academic Press. Copyright 1997Academic Press     

Mercury concentrations in pond fish in relation to a coal-fired power plant

Laser frequency-modulated (FM) spectroscopy has been used as an axial probe of a laser-guided electric discharge in sodium-argon vapor contained in an optically accessible metal heat pipe oven. Absorption measurements in the region 23 106-23 881 cm-1 provided accurate line positions (±<0.006 cm-1) for 141 transitions in the v' = 3-8 <-- v" = 0 and v' = 5-9 <-- v" = 1 bands of NaH (A1Sigma+-X1Sigma+). In addition, 18 transitions of Na (3p to 9-13d and 11-14s) and 10 of argon (5p-4s) were measured. Analysis of the spectrum indicates that perhaps all absorption signals are due to neutrals NaH, Na, and Ar and are observed via "population" modulation. Copyright 1997 Academic Press. Copyright 1997Academic Press     

Evaluation of a sexual abuse prevention program for adults with mental retardation

We have measured the Fourier transform spectrum of natural OCS from 3700 to 4800 cm-1 with a near Doppler resolution and a line-position accuracy between 4 and 8 x 10(-5) cm-1. For the normal isotopic species, 37 vibrational transitions have been analyzed for both frequencies and intensities. We also report 15 bands of OC34S, eight bands of O13CS, nine bands of OC33S, and two bands of 18OCS. Important effective Herman-Wallis terms are explained on the basis of eigenvectors. A comparison of different line-pointing programs is also presented. Copyright 1998 Academic Press.     

Laser Raman investigation of the conformation of human immunoglobulin G

Laser Raman spectra of human immunoglobulin G in neutral solution, as well as in the lyophilized and alkaline-denatured states are presented. In the spectrum of the native protein, the amide III band appears at 1240 cm-1 and is assigned to the presence of beta-sheet structure. From its intensity, using a procedure described in this paper, we evaluate the beta-structure content to 37 +/- 4%. This result is supported by the strong amide I' band at 1667 cm-1 and by the presence in the spectra of two bands at 991 and 1078 cm-1, respectively assigned to the C-C and C-N skeletal stretching modes. The differences between the spectrum of the lyophilized powder and that of the solution show that the lyophilization process induces conformational changes that perturb the local environment of some of the tryptophan residues and alter the secondary structure of immunoglobulin G. The beta-structure appears to be more uniform and more abundant in solution. When the protein is denatured at pH 11, the amide III and amide I'bands, which become weaker and broader, shift in frequency from 1240 to 1248 cm-1 and from 1667 to 1656 cm-1 respectively. These changes indicate a decrease in the amount of beta-structure and a transition toward a much more disordered conformation. During the denaturation, the intensities of many bands of the aromatic chromophores change, notably the tryptophan peaks at 879, 1359 and 1573 cm-1.     

Fourier Transform Emission Spectroscopy of the A2Pi-X2Sigma+ Transition of BeD

The A2Pi-X2Sigma+ Deltav = 0 sequence of BeD was observed in the 19 500-20 800 cm-1 spectral region using a Fourier transform spectrometer. The emission spectrum was excited in a Be hollow cathode discharge lamp with a He/D2 gas mixture. The observed lines were assigned to the 0-0 to 6-6 bands. The Deltav = -1 sequence was too weak to be seen in our Fourier transform spectra. We therefore used a previously recorded but unpublished arc emission spectrum to identify the 0-1 to 5-6 Deltav = -1 bands. Consequently, all of the diagonal bands could be linked together and the vibrational intervals determined. The Deltav = 0 and Deltav = -1 data were fitted together in a global fit and effective constants derived. Using the information available from the study of the C2Sigma+-X2Sigma+ system [R. Colin, C. Drèze, and M. Steinhauer, Can. J. Phys. 61, 641 (1983)], the v = 8-12 vibrational levels of the ground state were added in a Dunham fit. A set of Dunham Y constants was determined for the X2Sigma+ state along with traditional equilibrium parameters for the A2Pi excited state. The equilibrium bond lengths were found to be 1.341742(5) ? for the ground state and 1.33309(4) ? for the excited state. A reanalysis of the previously published A2Pi-X2Sigma+ 0-0 to 3-3 Deltav = 0 bands of BeT [D. De Greef and R. Colin, J. Mol. Spectrosc. 53, 455-465 (1974)] was also performed. Copyright 1998 Academic Press.     

Hyperinsulinemia is associated with the incidence of hypertension and dyslipidemia in middle-aged men

In addition to the previously observed band system nu6 + (n + 1)nu9-nnu9 with n = 0 to 7, Deltal = 0, and l = n near 611 cm-1, we have identified the nu6 + (n + 1)nu9 - (n + 2)nu9 system with n = 0 to 6, Deltal = 0, and l = n + 2 near 397 cm-1. From these bands the rovibrational levels of the states (v6, nv9) with n < 4 have been determined and spectroscopic parameters have been obtained taking into account rotational and vibrational l-type resonances. Effective anharmonicity constants x69 and g69 have been calculated also for levels with n >/= 4. Copyright 1998 Academic Press.     

Diabetic retinopathy, promoter (4G/5G) polymorphism of PAI-1 gene, and PAI-1 activity in Pima Indians with type 2 diabetes

OBJECTIVE: To examine the relationship between plasma plasminogen activator inhibitor 1 (PAI-1) activity and PAI-1 gene (4G/5G) polymorphism and diabetic retinopathy in Pima Indians with type 2 diabetes. RESEARCH DESIGN AND METHODS: We studied 171 Pima Indians with type 2 diabetes between the ages of 30-70 years in a population-based epidemiological survey. Plasma PAI-1 activity was measured by a spectrophotometric assay and PAI-1 4G/5G promoter genotype by the polymerase chain reaction (PCR) using allele-specific primers. Retinopathy was assessed by ophthalmoscopy after pupillary dilation and classified as any retinopathy or as nonproliferative and proliferative. RESULTS: Retinopathy was present in 70 (41%) subjects, and 4 (2.3%) subjects had proliferative retinopathy. Plasma PAI-1 activity was not significantly different among subjects with and without retinopathy (17.1 +/- vs. 19.7 +/- 9.1 arbitrary units (AU)/ml, P = 0.09). PAI-1 activity was negatively correlated with duration of diabetes (rs = -0.18, P = 0.02). In a logistic regression analysis controlled for age, sex, BMI, and duration of diabetes, any retinopathy was significantly associated with fasting plasma glucose concentrations (P < 0.05), 2-h postload glucose (P = 0.02), and HbA1c (P = 0.008), but not with PAI-1 activity (P = 0.48). The prevalence of retinopathy in the three genotype groups differed significantly (4G/4G, 4G/5G, and 5G/5G were 44, 49, and 24%, respectively; chi 2 = 8.22, df = 2, P = 0.016) and remained significant after controlling for age, sex, BMI, duration of diabetes, glycated hemoglobin, and urine albumin-to-creatine ratio in a logistic regression analysis. The odds ratios for retinopathy in subjects with 4G/4G and 4G/5G, compared with the 5G/5G genotype, were 2.0 and 3.1, respectively. CONCLUSIONS: Although diabetic retinopathy in Pima Indians with type 2 diabetes is not associated with PAI-1 activity, subjects with the 4G/4G and 4G/5G genotype had a higher prevalence of retinopathy compared with 5G/5G PAI-1genotype. These preliminary findings indicate that in Pima Indians with type 2 diabetes, presence of the 4G allele of the PAI-1 gene was associated with a higher risk of diabetic retinopathy.     

Crystal structure and infrared spectrum of thallium holmium polyphosphate, TIHo(PO3)4

Crystals of thallium-holmium polyphosphate TIHo(PO3)4 were grown by flux method technique and characterized by single crystal X-ray diffraction. Structure of TIHo(PO3)4 was solved for the first time, and it crystallized in the monoclinic P21/n space group with the following unit-cell dimensions: a=1.02225(3) nm, b=0.88536(2) nm, c=1.09541(4) nm, β=105.888(1)°, V=0.95354(5) nm3 and Z=4. The crystal structure was solved from 2174 independent reflections with final R1(F2)=0.0442 and Rw(F<2)=0.0861 refined with 164 parameters. The atomic arrangement could be described as a long chain polyphosphate organization. Holmium atoms had eighffold coordination. The structure of T1Ho(PO3)4 consisted of HoO8 polyhedra sharing oxygen atoms with phosphoric group PO4. Infrared spectrum was investigated at room temperature in the frequencies range, 350-4000 cm-1, showing some characteristic vibration bands of infinite chain structure of PO4 tetrahedra linked by bridging oxygen.     

High-Resolution Infrared Spectrum of nu5, nu4, nu3, nu4 + nu5, and 2nu4 Band Systems of Deuterobromoacetylene

High-resolution vibration-rotation spectra of gas-phase deuterobromoacetylene have been recorded in the 240-990 cm-1 infrared region. The analyzed band systems are rich in hot bands and have a high density of lines. Five band systems and a total of 124 vibration-rotation bands of the isotopic species DCC79Br and DCC81Br have been rotationally analyzed. Accurate rotational parameters and vibrational wavenumbers for 33 vibrational states of each species have been obtained from the rotational analysis. l doubling and rotational l resonance have been observed on some states and the respective resonance parameters have been obtained through nonlinear least-squares optimization. A Fermi resonance block model with perturbation terms has been used for the analysis of the vibrational states. With optimized parameters, the model produces root-mean-square deviations of observed - calculated wavenumbers of about 0.3 cm-1 for both isotopic species. Copyright 1999 Academic Press.     

Diode Laser Spectroscopy of Trifluoroethylene in the 8.6-μm Region

The two mid-infrared bands of the CF2&dbond;CHF molecule, nu5 centered at 1172.673 cm-1 and nu6 + nu9 at 1155.105 cm-1, were measured on a tunable diode laser spectrometer with a resolution near the Doppler limit. These vibrations of A' species give rise to a/b hybrid bands, even though our analysis has pointed out that the intensity of the a-type component is predominant. Most of the J and K structure has been resolved in different subbranches, and the rovibrational analysis led to the assignment of about 1400 (J 相似文献   

Hot Bands of Water up to 6nu2-5nu2 in the 933-2500 cm-1 Region

Emission spectra have been recorded for hot water at temperatures up to 1550 degreesC. Separate spectra have been recorded in the 800-1900 and 1800-2500 cm-1 range. Assignments are made using a linelist generated from high accuracy, variational nuclear motion calculations, and energy differences. The spectra contain many hot bending transitions of the form (0n0)-(0n-10), where states up to n = 6 have been assigned. Detailed analysis shows that the spectra contain lines from 34 separate vibrational bands including other hot bending transitions and the difference bands (030)-(100), (110)-(020), (011)-(020), (100)-(010), (040)-(110), (040)-(011), (120)-(030), (012)-(030), (011)-(100), (110)-(001), and (101)-(110), all of which have not been observed previously. From a total of 8959 lines recorded, 6810 have been assigned; 4556 of these lines are new. These spectra represent the first detection of the (060) vibrational band, for which a band origin of 8870.54 +/- 0.05 cm-1 is determined. The (050) band origin is confirmed as 7542.40 +/- 0.03 cm-1. The assignments extend the range of J and Ka values observed for the bending states, particularly for (050) and (060), where 63 and 27 different rotational levels, respectively, have now been observed; 53 frequencies given in HITRAN are corrected. Copyright 1999 Academic Press.     

Analysis of Line Positions and Strengths of H216O Ground and Hot Bands Connecting to Interacting Upper States: (020), (100), and (001)

High-resolution spectra of H216O were recorded with a Fourier-transform spectrometer covering transitions in the (020)-(010), (100)-(010), and (001)-(010) bands from 1100 to over 2300 cm-1. Also included in the study were previously reported measurements of these bands and measurements of the (020)-(000), (100)-(000), and (001)-(000) bands from 2620 cm-1 to 4500 cm-1. The linestrengths were fitted to a model which takes into account the interactions between the vibrational states (020), (100), and (001). The model included dipole moment matrix elements (also referred to as transition elements) represented by 19 expansion coefficients for B-type transitions and 14 expansion coefficients for A-type band transitions. The most satisfactory results were obtained when the relative signs and values of the leading dipole moment terms of each of the three "hot" bands were as follows: u(020-010) = 1.936(97) x 10(-1) D, u(100-010) = 3.876(19) x 10(-2) D, and u(001-010) = 2.523(75) x 10(-2) D. Hot water emission experimental frequencies from other studies were included in an analysis to obtain rotational energies for levels up to high J and/or Ka of the (020), (100), and (001) vibrational states. The results from this study provide a more accurate representation of the parameters than those available at present for the six bands. Copyright 1999 Academic Press.     

Positions and Intensities in the 2nu4/nu1/nu3 Vibrational System of 14NH3 Near 3 μm

Line positions and line intensities of the nu1, nu3, and 2nu4 bands of 14NH3 were analyzed using line positions from 0.0054 cm-1 apodized resolution FT spectra recorded at Orsay and using line intensities from 0.011 cm-1 unapodized resolution FT spectra recorded at Kitt Peak National Observatory. About 2110 lines with J' 相似文献