scholarly journals The quantitative infrared and NIR spectrum of CH<sub>2</sub>I<sub>2</sub> vapor: vibrational assignments and potential for atmospheric monitoring

2006 ◽  
Vol 6 (1) ◽  
pp. 1275-1299
Author(s):  
T. J. Johnson ◽  
T. Masiello ◽  
S. W. Sharpe
Keyword(s):  
Gas Phase ◽  
Near Infrared ◽  
Point Group ◽  
Aerosol Formation ◽  
Atmospheric Monitoring ◽  
Vibrational Assignments ◽  
Quantitative Absorption ◽  
First Time ◽  
Phase Spectra ◽  
Ft Raman

Abstract. Diiodomethane (CH2I2) photolysis in the presence of ozone is a suggested precursor to new particle aerosol formation, particularly in coastal areas. As part of the PNNL database of gas-phase infrared spectra, the quantitative absorption spectrum of CH2I2 has been acquired at 0.1 cm−1 resolution. Two strong b2 symmetry A-type bands at 584 and 1114 cm−1 are observed, but are not resolved at 760 Torr and appear as B-type. In contrast, the b1 symmetry C-type bands near 5953, 4426 and 3073 cm−1 are resolved with rotational structure, including Q-branches with widths ≤1 cm−1. The quantitative infrared and near-infrared vapor-phase spectra (600–10 000 cm−1) are reported for the first time and discussed in terms of atmospheric monitoring. FT-Raman spectra and ab initio calculations are used to complete vibrational assignments in the C2v point group.

scholarly journals The quantitative infrared and NIR spectrum of CH<sub>2</sub>I<sub>2</sub> vapor: vibrational assignments and potential for atmospheric monitoring

2006 ◽  
Vol 6 (9) ◽  
pp. 2581-2591 ◽  
Author(s):  
T. J. Johnson ◽  
T. Masiello ◽  
S. W. Sharpe
Keyword(s):  
Absorption Spectrum ◽  
Gas Phase ◽  
Near Infrared ◽  
Point Group ◽  
Atmospheric Monitoring ◽  
Vibrational Assignments ◽  
Quantitative Absorption ◽  
First Time ◽  
Phase Spectra ◽  
Ft Raman

Abstract. Diiodomethane (CH2I2) has recently become a molecule of significant atmospheric interest as it can contribute to coastal IO formation. As part of the PNNL database of gas-phase infrared spectra, the quantitative absorption spectrum of CH2I2 has been acquired at 0.1 cm-1 resolution. Two strong b2 symmetry A-type bands at 584 and 1114 cm-1 are observed, but are not resolved when broadened to 760 Torr with nitrogen and appear as B-type. In contrast, the b1 symmetry C-type bands near 5953, 4426 and 3073 cm-1 are resolved with rotational structure, including Q-branches with widths ≤1 cm-1. The quantitative infrared and near-infrared vapor-phase spectra (600–10 000 cm-1) are reported for the first time. Some bands are discussed in terms of their potential for atmospheric monitoring and theoretical detection limits on a selected basis. FT-Raman spectra and ab initio calculations are used to complete vibrational assignments in the C2v point group.

FT-IR Photoacoustic Spectra of Gaseous Group VIB Metal Chalcocarbonyl Complexes

1986 ◽  
Vol 40 (7) ◽  
pp. 1004-1009 ◽  
Author(s):  
Zhen H. Xu ◽  
Ian S. Butler ◽  
Francois G. T. St.-Germain
Keyword(s):  
Gas Phase ◽  
Room Temperature ◽  
Vibrational Assignments ◽  
Photoacoustic Spectra ◽  
Excellent Quality ◽  
Ft Ir ◽  
Phase Spectra ◽  
Solid Complexes

Attempts to record the room-temperature, FT-IR photoacoustic (PA) spectra of the crystalline group VIB metal chalcocarbonyls, M(CO)6 (M = Cr, Mo, W) and Cr(CO)5(CS), suprisingly failed owing to the high volatilities of the solid complexes in the PA cell, and excellent-quality gas-phase spectra were obtained instead. Vibrational assignments are proposed for these gases for the CO stretching and MCO bending fundamentals, and the associated binary overtone and combination spectra in the 4500–500 cm−1 region. The binary overtone and combination spectra are easily observed in the FT-IR/PA spectra and are useful in distinguishing between the four metal chalcocarbonyl complexes.

Infrared Photoacoustic Spectra of Gaseous Pentacarbonyl(Methyl)Manganese(I) and Pentacarbonyl(Methyl)Rhenium(I)

1992 ◽  
Vol 46 (11) ◽  
pp. 1605-1607 ◽  
Author(s):  
Ian S. Butler ◽  
Denis F. R. Gilson ◽  
Dominique Lafleur
Keyword(s):  
Gas Phase ◽  
Carbonyl Complexes ◽  
Volatile Solid ◽  
Local Surface ◽  
Vibrational Assignments ◽  
Photoacoustic Spectra ◽  
Near Ir ◽  
Heating Effects ◽  
Nondestructive Identification ◽  
Phase Spectra

Gas-phase IR photoacoustic (PA) spectra have been obtained for the volatile, solid pentacarbonyl(methyl)metal(I) complexes, CH3Mn(CO)5 and CH3Re(CO)5. The gaseous samples were apparently produced directly in the PA sample cup as the result of local surface heating effects. Vibrational assignments are given for the gas-phase spectra, especially for the binary v(CO) overtone and combinations which absorb in the near-IR region at ∼4000 cm−1. The data provide further support for near-IR/PA spectroscopy being a useful technique for the rapid, nondestructive identification of small amounts of organometallic carbonyl complexes.

scholarly journals Structural Study and Vibrational Assignments of Anticonvulsant Topiramate by using DFT calculations and Two Harmonic Force Fields

2020 ◽  
Vol 11 (3) ◽  
pp. 9880-9903
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Force Fields ◽  
Solid Phase ◽  
Reaction Force ◽  
Boat Conformation ◽  
Harmonic Force ◽  
1H And 13C Nmr ◽  
Vibrational Assignments ◽  
First Time

B3LYP/6-311++G** calculations have been combined with the scaled quantum mechanical force field (SQMFF) methodology to study structural and vibrational properties of anticonvulsant topiramate (TPM) agent. The 123 vibration modes expected for TPM were completely assigned, considering two harmonic force fields. In one case, C2V symmetries were considered for both SO2 and NH2 groups, while in the other one C2V and C3V symmetries for the NH2 and SO3 groups, respectively. The calculated harmonic vibrational frequencies are consistent with the experimental IR and Raman spectra in the solid phase. Very good concordances were found between the theoretical structures in gas phase and aqueous solution and the corresponding experimental reported. Thus, the fused five-membered ring in TPM produces that the pyranose ring adopts distorted twist-boat conformation, as was experimentally observed. In solution, all calculations were performed with the self-consistent reaction force (SCRF) method by the integral equation formalism variant polarised continuum (IEFPCM) and universal solvation model density (SMD) models. The corrected solvation energy value for TPM in aqueous solution by total non-electrostatic terms and by ZPVE is -1066.10 kJ/mol. The bond orders have evidenced that the three O atoms are not linked of the same form to S atom. Hence, the S atom of TPM is practically tetra-coordinate in both media, as evidenced by the high negative MK and NPA charges on the O atoms linked to it. The AIM study supports the higher stability of TPM in the gas phase while the NBO calculations suggest higher stability in solution. Gap values support the higher reactivity of TPM in solution than in the gas phase. The scaled force constant for both cases are reported for the first time. Comparisons of predicted 1H- and 13C-NMR spectra with the corresponding experimental ones reveal very good concordances.

scholarly journals Line observations of the 30-Dor complex and N159A5 with the MPE imaging NIR spectrometer FAST

1991 ◽  
Vol 148 ◽  
pp. 205-206 ◽  
Author(s):  
A. Krabbe ◽  
J. Storey ◽  
V. Rotaciuc ◽  
S. Drapatz ◽  
R. Genzel
Keyword(s):  
Spatial Resolution ◽  
Molecular Hydrogen ◽  
Near Infrared ◽  
Large Magellanic Cloud ◽  
Magellanic Cloud ◽  
Emission Lines ◽  
Resolving Power ◽  
Max Planck ◽  
First Time ◽  
Infrared Array

Images with subarcsec spatial resolution in the light of near-infrared atomic (Bry) and molecular hydrogen H2 (S(1) v=1-0) emission lines were obtained for some extended, pointlike objects in the Large Magellanic Cloud (LMC) for the first time. We used the Max-Planck-Institut für extraterrestrische Physik (MPE) near-infrared array spectrometer FAST (image scale 0.8”/pix, spectral resolving power 950) at the ESO/MPI 2.2m telescope, La Silla. We present some results on the 30-Dor complex and N159A5.

scholarly journals The effect of stellar multiplicity on protoplanetary discs: a near-infrared survey of the Lupus star-forming region

2020 ◽  
Vol 501 (2) ◽  
pp. 2305-2315
Author(s):  
Alice Zurlo ◽  
Lucas A Cieza ◽  
Megan Ansdell ◽  
Valentin Christiaens ◽  
Sebastián Pérez ◽  
...  
Keyword(s):  
Adaptive Optics ◽  
Molecular Cloud ◽  
Near Infrared ◽  
Main Sequence Stars ◽  
Multiple Systems ◽  
Star Forming ◽  
Very Large Telescope ◽  
Pms Stars ◽  
First Time ◽  
Infrared Survey

ABSTRACT We present results from a near-infrared (NIR) adaptive optics (AO) survey of pre-main-sequence stars in the Lupus molecular cloud with NACO at the Very Large Telescope (VLT) to identify (sub)stellar companions down to ∼20-au separation and investigate the effects of multiplicity on circumstellar disc properties. We observe for the first time in the NIR with AO a total of 47 targets and complement our observations with archival data for another 58 objects previously observed with the same instrument. All 105 targets have millimetre Atacama Large Millimetre/sub-millimetre Array (ALMA) data available, which provide constraints on disc masses and sizes. We identify a total of 13 multiple systems, including 11 doubles and 2 triples. In agreement with previous studies, we find that the most massive (Mdust &gt; 50 M⊕) and largest (Rdust &gt; 70 au) discs are only seen around stars lacking visual companions (with separations of 20–4800 au) and that primaries tend to host more massive discs than secondaries. However, as recently shown in a very similar study of &gt;200 PMS stars in the Ophiuchus molecular cloud, the distributions of disc masses and sizes are similar for single and multiple systems for Mdust &lt; 50 M⊕ and radii Rdust &lt; 70 au. Such discs correspond to ∼80–90 per cent of the sample. This result can be seen in the combined sample of Lupus and Ophiuchus objects, which now includes more than 300 targets with ALMA imaging and NIR AO data, and implies that stellar companions with separations &gt;20 au mostly affect discs in the upper 10${{\ \rm per\ cent}}$ of the disc mass and size distributions.

On the path toward a universal outflow mechanism in light of NGC 4151 and NGC 1068

2020 ◽  
Vol 15 (S359) ◽  
pp. 283-284
Author(s):  
D. May ◽  
J. E. Steiner ◽  
R. B. Menezes
Keyword(s):  
Near Infrared ◽  
Feedback Mechanism ◽  
Data Cube ◽  
Low Velocity ◽  
Ionized Gas ◽  
Ngc 4151 ◽  
Molecular Outflow ◽  
Ngc 1068 ◽  
Field Unit ◽  
First Time

AbstractWe use near-infrared Integral Field Unit (IFU) data to analyze the galaxies NGC 4151 and NGC 1068, which have very different Eddington ratios - ˜50 times lower for NGC 4151. Together with a detailed data cube treatment methodology, we reveal remarkable similarities between both AGN, such as the detection of the walls of an “hourglass” structure for the low-velocity [Fe ii] emission with the high-velocity emission within this hourglass; a molecular outflow - detected for the first time in NGC 4151; and the fragmentation of an expanding molecular bubble into bullets of ionized gas. Such observations suggest that NGC 4151 could represent a less powerful and more compact version of the outflow seen in NGC 1068, suggesting a universal feedback mechanism acting in quite different AGN.

Application of FT-Raman spectroscopy to the study of selected organometallic complexes and proteins

1990 ◽  
Vol 68 (7) ◽  
pp. 1196-1200 ◽  
Author(s):  
Steven M. Barnett ◽  
François Dicaire ◽  
Ashraf A. Ismail
Keyword(s):  
Raman Spectroscopy ◽  
Near Infrared ◽  
Metal Carbonyl ◽  
Protein A ◽  
Organometallic Complexes ◽  
Laser Source ◽  
Chromium Tricarbonyl ◽  
Ft Raman Spectroscopy ◽  
Arene Chromium Tricarbonyl ◽  
Ft Raman

The study of colored organometallic complexes by dispersive Raman spectroscopy has been limited due to fluorescence or photodecomposition caused by the visible laser used as the excitation source. As a solution to this problem, FT-Raman spectroscopy with a near-infrared laser source has been useful in lowering fluorescence or photolysis in these samples. To investigate the utility of this technique, we have obtained and assigned the FT-Raman spectra of a series of arene chromium tricarbonyl complexes and of cyclopentadienyl manganese tricarbonyl. Some bands previously unobserved by dispersive Raman spectroscopy were seen, including a band assigned to a 13CO satellite in the spectrum of methylbenzoate chromium tricarbonyl. In addition, FT-Raman data for bovine serum albumin (BSA) and Protein-A are presented. Keywords: FT-Raman spectroscopy, metal carbonyl, proteins, organometallics, near infrared.

Raman-Spektren von SnJ4, GeJ4, TiBr4 und TiJ4 in flüssiger und kristalliner Phase / Raman Spectra of SnJ4, GeJ4, TiBr4, and TiJ4 in the Liquid and Crystalline Phase

1970 ◽  
Vol 25 (12) ◽  
pp. 1374-1381 ◽  
Author(s):  
W. Kiefer ◽  
H. W. Schrötter
Keyword(s):  
Raman Spectra ◽  
Ruby Laser ◽  
Detection System ◽  
Point Group ◽  
Visible Region ◽  
Group Symmetry ◽  
Pure Liquid ◽  
Electronic Detection ◽  
Polarization Studies ◽  
First Time

The Raman spectra of four molecules absorbing in the visible region (SnJ4, GeJ4, TiBr4, and TiJ4) are presented. They were excited with a quasi-continuous ruby laser and recorded with a special electronic detection system. Except for TiJ4, complete Raman spectra of crystal powder pellets could be obtained for the first time. The assignment reported by previous authors was confirmed by accurate polarization studies of solutions or pure liquid. The assignment is also in the solid state possible on the basis of Td point group symmetry. The fundamental vibrations of TiJ4 in solutions are: ν1 (A1) =162, ν2 (E) =51, ν3 (F2) =319 and ν4 (F2) Y = 67 cm-1

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