scholarly journals Infrared spectrum of the CH3OH – CO complex in the C–O stretching region

2001 ◽  
Vol 79 (2-3) ◽  
pp. 461-466
Author(s):  
C Xia ◽  
A RW McKellar
Keyword(s):  
Carbon Monoxide ◽  
Infrared Spectrum ◽  
Gas Phase ◽  
Blue Shift ◽  
Weakly Bound ◽  
Band Origin ◽  
Simulation Based ◽  
Stretching Vibration ◽  
First Time ◽  
Rotation Component

The infrared spectrum of the weakly-bound molecular complex methanol - carbon monoxide has been observed, for the first time in the gas phase, by means of a parallel (Δ K = 0) band in the region of the carbon monoxide C–O stretching vibration. The band origin, 2154.5 cm–1, represents a blue shift of 11.2 cm–1 relative to the free CO molecule; its proximity to that of the H2O – CO complex points to a similarity of the hydrogen bonding in the two systems. The observed structure of the band could be well reproduced by a simulation based on the methyl internal rotation component of A-symmetry. A component of E-symmetry must also be present, with roughly equal intensity, but the two components were not individually resolved. The observed transitions showed evidence of predissociation broadening, leading to an estimate of t [Formula: see text] 0.5 ns for the lifetime of the upper (C–O stretching) state.PACS Nos.: 3320E, 3425, 3520P, 3640

The infrared spectrum of aminodifluoroborane, NH2BF2: Partial assignment of the fundamentals and analysis of the band near 1608 cm−1

1988 ◽  
Vol 66 (8) ◽  
pp. 2088-2099 ◽  
Author(s):  
H. M. Jemson ◽  
W. Lewis-Bevan ◽  
M. C. L. Gerry
Keyword(s):  
Infrared Spectrum ◽  
Gas Phase ◽  
Spectroscopic Constants ◽  
Centrifugal Distortion ◽  
Coriolis Interaction ◽  
Partial Assignment ◽  
Rotational Perturbation ◽  
Band Origin ◽  
Centrifugal Distortion Constants ◽  
First Time

The infrared spectrum of gas phase aminodifluoroborane, NH2BF2, has been observed for the first time. A partial assignment to the fundamental vibrations has been made. The [Formula: see text] band has been recorded at high resolution, and the rotational and centrifugal distortion constants of NH211F2 have been obtained in both the ground and 21 levels. A small rotational perturbation in the 21 level has been attributed to a perpendicular Coriolis interaction. Using a newly written least-squares fitting program, spectroscopic constants of the unseen level have been evaluated, including its band origin and the Coriolis coupling coefficient. Possible identities of the unseen level are suggested.

Infrared spectrum of the fundamental ν1 of deutero-isocyanic acid

1981 ◽  
Vol 59 (10) ◽  
pp. 1313-1326 ◽  
Author(s):  
D. A. Steiner ◽  
S. R. Polo ◽  
T. K. McCubbin Jr. ◽  
K. A. Wishah
Keyword(s):  
High Resolution ◽  
Infrared Spectrum ◽  
Isocyanic Acid ◽  
Centrifugal Distortion ◽  
Rotational Constants ◽  
Fundamental Band ◽  
Band Origin ◽  
Stretching Vibration ◽  
Centrifugal Distortion Constants ◽  
First Time

The ν1 fundamental band of DNCO has been observed for the first time under high resolution. The band origin for this deuterium–nitrogen stretching vibration is found to be at 2637.198 cm−1, rather distant from the previously reported value of 2634.9 cm−1. Eighteen subbands have been analyzed and term values for both ground and ν1 states with K up to 6 have been obtained. Effective rotational constants Bν and centrifugal distortion constants Dν and Hν have also been determined. Interaction is observed with the 2ν3 vibration which has a band origin around 2640 cm−1. Interesting perturbations are observed for the K = 0 and K = 4 levels of ν1.

scholarly journals Infrared spectrum and intermolecular potential energy surface of the CO–O2 dimer

2018 ◽  
Vol 20 (21) ◽  
pp. 14431-14440 ◽  
Author(s):  
A. J. Barclay ◽  
A. R. W. McKellar ◽  
N. Moazzen-Ahmadi ◽  
Richard Dawes ◽  
Xiao-Gang Wang ◽  
...  
Keyword(s):  
Infrared Spectrum ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Intermolecular Potential ◽  
Weakly Bound ◽  
Radical Complex ◽  
First Time

The spectrum of the weakly-bound radical complex CO–O2 is studied for the first time.

Hydrogen bonding in the vapour phase between water and hydrogen fluoride: the infrared spectrum of the 1:1 complex

1975 ◽  
Vol 344 (1639) ◽  
pp. 579-592 ◽  
Keyword(s):  
Hydrogen Bond ◽  
Infrared Spectrum ◽  
Hydrogen Fluoride ◽  
Vapour Phase ◽  
Interaction Force ◽  
Bending Vibrations ◽  
Bending Vibration ◽  
A Value ◽  
Stretching Vibration ◽  
First Time

The infrared spectrum of the 1:1 complex in the vapour phase between water and hydrogen fluoride has been observed for the first time, and measured over the range 4000-400 cm -1 . Three bands of the complex have been observed, one associated with the stretching vibration of HF, one with the bending of the water molecule, and the other with two bending vibrations of the hydrogen bond itself. The first band shows that HF forms the hydrogen bond. Interpretation of its fine structure gives the frequencies of two bending vibrations at 145 and 170 cm -1 . The structure of the band associated with the two bending vibrations at about 700 cm -1 has been tentatively analysed to show th at the complex is planar (C 2v ) and to give a value of the Coriolis constant for the interaction of the two vibrations. The value of this constant shows th at either the bending force field has an unusually large interaction force constant or one of the vibrations is anharmonic. W ith the help of an estimated value of the only remaining unknown vibration frequency of the complex, that of the intermolecular stretching vibration at 180 cm -1 , the bending vibration frequencies above, and an estimate of the extinction coefficient of the band associated with the HF stretch, the enthalpy of the association of water and hydrogen fluoride is calculated to be — 26 kJ mol -1 at just above room temperature. From this a value of the potential energy well depth for the interaction has been found to be — 30 kJ mol -1 .

Investigation of Adsorption Effect of Carbon Monoxide on Coniine: A DFT Study

2021 ◽  
Vol 17 ◽  
Author(s):  
Siyamak Shahab ◽  
Masoome Sheikhi ◽  
Mehrnoosh Khaleghian ◽  
Marina Murashko ◽  
Mahin Ahmadianarog ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Gap ◽  
Adsorption Effect ◽  
Chemical Shift Tensors ◽  
Solvent Water ◽  
Donor And Acceptor ◽  
Before And After ◽  
Electron Donor And Acceptor

: For the first time in the present study, the non-bonded interaction of the Coniine (C8H17N) with carbon monoxide (CO) was investigated by density functional theory (DFT/M062X/6-311+G*) in the gas phase and solvent water. The adsorption of the CO over C8H17N was affected on the electronic properties such as EHOMO, ELUMO, the energy gap between LUMO and HOMO, global hardness. Furthermore, chemical shift tensors and natural charge of the C8H17N and complex C8H17N/CO were determined and discussed. According to the natural bond orbital (NBO) results, the molecule C8H17N and CO play as both electron donor and acceptor at the complex C8H17N/CO in the gas phase and solvent water. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in two molecules C8H17N and CO. We have also investigated the charge distribution for the complex C8H17N/CO by molecular electrostatic potential (MEP) calculations using the M062X/6-311+G* level of theory. The electronic spectra of the C8H17N and complex C8H17N/CO were calculated by time dependent DFT (TD-DFT) for investigation of the maximum wavelength value of the C8H17N before and after the non-bonded interaction with the CO in the gas phase and solvent water. Therefore, C8H17N can be used as strong absorbers for air purification and reduce environmental pollution.

Bis(1-phenyl-1-propyne) complexes of tungsten(II): crystal structures of [WI2(CO)(NCR)(η2-MeC2Ph)2] (R = Me, Et, or Ph)

2001 ◽  
Vol 79 (3) ◽  
pp. 263-271
Author(s):  
Paul K Baker ◽  
Michael GB Drew ◽  
Deborah S Evans
Keyword(s):  
Carbon Monoxide ◽  
Solid State ◽  
Crystal Structures ◽  
Octahedral Geometry ◽  
X Ray ◽  
X Ray Crystallography ◽  
Alkyne Complexes ◽  
First Time

Reaction of [WI2(CO)3(NCMe)2] with two equivalents of 1-phenyl-1-propyne (MeC2Ph) in CH2Cl2, and in the absence of light, gave the bis(1-phenyl-1-propyne) complex [WI2(CO)(NCMe)(η2-MeC2Ph)2] (1) in 77% yield. Treatment of equimolar quantities of 1 and NCR (R = Et, i-Pr, t-Bu, Ph) in CH2Cl2 afforded the nitrile-exchanged products, [WI2(CO)(NCR)(η2-MeC2Ph)2] (2-5) (R = Et (2), i-Pr (3), t-Bu (4), Ph (5)). Complexes 1, 2, and 5 were structurally characterized by X-ray crystallography. All three structures have the same pseudo-octahedral geometry, with the equatorial sites being occupied by cis and parallel alkyne groups, which are trans to the cis-iodo groups. The trans carbon monoxide and acetonitrile ligands occupy the axial sites. In structures 1 and 2, the methyl and phenyl substituents of the 1-phenyl-1-propyne ligands are cis to each other, whereas for the bulkier NCPh complex (5), the methyl and phenyl groups are trans to one another. This is the first time that this arrangement has been observed in the solid state in bis(alkyne) complexes of this type.Key words: bis(1-phenyl-1-propyne), carbonyl, nitrile, diiodo, tungsten(II), crystal structures.

CsOH and its Lighter Homologues – a Comparison

2014 ◽  
Vol 69 (11-12) ◽  
pp. 1229-1236
Author(s):  
Matthias Wörsching ◽  
Constantin Hoch
Keyword(s):  
Gas Phase ◽  
Room Temperature ◽  
Structure Type ◽  
Alkali Metal Hydroxide ◽  
X Ray ◽  
Raman Spectroscopic ◽  
Cesium Hydroxide ◽  
Free Ion ◽  
The One ◽  
First Time

Abstract Cesium hydroxide, CsOH, was for the first time characterised on the basis of single-crystal data. The structure is isotypic to the one of the room-temperature modification of NaOH and can be derived from the NaCl structure type thus allowing the comparison of all alkali metal hydroxide structures. Raman spectroscopic investigations show the hydroxide anion to behave almost as a free ion as in the gas phase. The X-ray investigations indicate possible H atom positions.

Infrared Spectrum of Carbon Monoxide Chemisorbed on Evaporated Nickel Films

1965 ◽  
Vol 69 (4) ◽  
pp. 1195-1203 ◽  
Author(s):  
C. W. Garland ◽  
R. C. Lord ◽  
P. F. Troiano
Keyword(s):  
Carbon Monoxide ◽  
Infrared Spectrum ◽  
Nickel Films

Raman spectra and lattice dynamics of the α phases of nitrogen and carbon monoxide crystals

1970 ◽  
Vol 48 (19) ◽  
pp. 2265-2271 ◽  
Author(s):  
A. Anderson ◽  
T. S. Sun ◽  
M. C. A. Donkersloot
Keyword(s):  
Carbon Monoxide ◽  
Raman Spectra ◽  
Lattice Dynamics ◽  
Jones Potential ◽  
Lennard Jones ◽  
Neon Laser ◽  
Helium Neon Laser ◽  
First Time ◽  
Helium Neon ◽  
Argon Ion

The Raman spectra of polycrystalline α-nitrogen and α-carbon monoxide have been recorded at 18 °K, using argon–ion and helium–neon laser excitation. Previously undetected peaks at 60 cm−1 for N2 and 90.5 cm−1 for CO are assigned as librational modes, and splitting of the stretching mode in nitrogen is observed for the first time. Spectral features in both the intramolecular and lattice regions are assigned in accordance with accepted crystal structures, and their frequencies compared with those obtained from calculations based on a spherical Lennard–Jones potential and quadrupole–quadrupole interactions between the molecules.

Sign in / Sign up

Export Citation Format

Share Document