Theoretical calculations of electronic Raman effects of the NO and O2 molecules

1970 ◽  
Vol 48 (14) ◽  
pp. 1664-1674 ◽  
Author(s):  
D. W. Lepard
Keyword(s):  
Raman Spectrum ◽  
Raman Spectra ◽  
Theoretical Calculations ◽  
Diatomic Molecules ◽  
Wave Functions ◽  
Rotational Structure ◽  
Intermediate Case ◽  
First Time

This paper presents a method for calculating the relative intensities and Raman shifts of the rotational structure in electronic Raman spectra of diatomic molecules. The method is exact in the sense that the wave functions used for the calculations may belong to any intermediate case of Hund's coupling schemes. Using this method, theoretical calculations of the pure rotational and electronic Raman spectrum of NO, and the pure rotational Raman spectrum of O2, are presented. Although a calculated stick spectrum for NO was previously shown by Fast et al., the details of this calculation are given here for the first time.

scholarly journals Darstellung und Eigenschaften von cyclo-Nonaschwefeloxid (S9O) und von cyclo-Dekaschwefeloxid (S10O) [1] / Preparation and Properties of cyclo-Nonasulfuroxide (S9O) and of cyclo-Decasulfuroxide (S10O) [1]

1985 ◽  
Vol 40 (5) ◽  
pp. 594-600 ◽  
Author(s):  
Ralf Steudel ◽  
Torsten Sandow ◽  
Jürgen Steidel
Keyword(s):  
Acetic Acid ◽  
Raman Spectrum ◽  
Oxygen Atom ◽  
Raman Spectra ◽  
Carbon Disulfide ◽  
Methylene Chloride ◽  
Molar Ratio ◽  
Infrared And Raman Spectra ◽  
Cyclic Molecules ◽  
First Time

Abstract The homocyclic oxides S9O (m.p. 33 °C, dec.) and S10O (m.p. 51 °C, dec.) have been prepared by oxidation of the corresponding sulfur rings S9 and S10 , respectively, by trifluoroperoxy acetic acid (molar ratio 1:2-3) in a carbon disulfide/methylene chloride mixture. According to infrared and Raman spectra, both compounds contain an exocyclic oxygen atom. S9O and S10O decompose at 25 °C to give SO2 and a polysulfuroxide SnO with >10 but both can be stored at -78 °C without decomposition. The SS bond distances are discussed on the basis of the Raman spectra. In addition, the Raman spectrum of solid S9 has been recorded for the first time. It shows that S9 crystallizes as two allotropes (α-and β-S9) both consisting of cyclic molecules of either C1 or C2 symmetry with bond distances of between 203 and 209 pm.

Optical and Raman spectra of single crystals of perylene-TCNQ charge transfer complexes

1982 ◽  
Vol 60 (5) ◽  
pp. 588-595 ◽  
Author(s):  
A. D. Bandrauk ◽  
K. D. Truong ◽  
C. Carlone
Keyword(s):  
Raman Spectrum ◽  
Charge Transfer ◽  
Single Crystals ◽  
Raman Spectra ◽  
Optical Transmission ◽  
Charge Transfer Complexes ◽  
One Dimensional ◽  
Resonance Enhancement ◽  
First Time ◽  
Transmission And Reflection

Optical transmission and reflection measurements are reported for the quasi one dimensional solids perylene-TCNQ (P1T1) and (perylene)3-TCNQ (P3T1) in the region from 300 to 1200 nm. Raman spectra of single crystals of both compounds were obtained from 20 to 3000 cm−1. With 457.9 nm excitation, combinations and overtones of perylene are observed for the first time. A complete Raman spectrum of perylene and its deuterated homologue including librations is thus obtained via selective resonance enhancement of that molecule.

THE RAMAN SPECTRA OF SOME POLYSULPHURYL CHLORIDES AND FLUORIDES

1961 ◽  
Vol 39 (11) ◽  
pp. 2179-2188 ◽  
Author(s):  
R. J. Gillespie ◽  
E. A. Robinson
Keyword(s):  
Raman Spectrum ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Characteristic Group ◽  
First Time

The Raman spectrum of disulphuryl chloride, S2O5Cl2, has been reinvestigated and the Raman spectra of S2O5F2, S2O5ClF, S3O8Cl2, S3O8F2, and the new compound S3O8ClF are reported for the first time. The vibrational spectra of these polysulphuryl halides are interpreted in terms of characteristic group frequencies by comparison with the vibrational spectra of simple sulphuryl compounds. The spectra are consistent with acyclic structures for the polysulphuryl halides.

The Gas Phase Raman Spectrum and Molecular Structure of Dichlorodibromotellurium(IV) TeCl2Br2. Novel Penta- and Hexa-co-ordinate Mixed Halide Anions of Tellurium(IV). Synthesis and infrared and Raman Spectra of [Et4N]TeCl2Br3 and [Et4N]2TeCl2Br4

1971 ◽  
Vol 49 (5) ◽  
pp. 704-708 ◽  
Author(s):  
G. A. Ozin ◽  
A. Vander Voet
Keyword(s):  
Molecular Structure ◽  
Raman Spectrum ◽  
Gas Phase ◽  
Raman Spectra ◽  
Infrared And Raman Spectra ◽  
Synthetic Route ◽  
Halide Anions ◽  
Phase Data ◽  
First Time

The Raman spectrum of gaseous TeCl2Br2 at 310 °C is reported for the first time. The gas phase data is consistent with the presence of a monomolecular species haying C1 symmetry. A synthetic route for the preparation of penta- and hexa-co-ordinate mixed halide anions of tellurium(IV), under anhydrous conditions, is described for the first time. The infrared and Raman spectra for solid [Et4N]TeCl2Br3 and [Et4N]2TeCl2Br4 are reported. A stereochemistry based on a square pyramid, is favored for [Et4N]-TeCl2Br3. In the case of [Et4N]2TeCl2Br4 the vibrational data strongly suggests the presence of a cis-octahedral anion, having C2v symmetry.

RAMAN EFFECTS WITH LIQUID AND SOLID CARBON DIOXIDE

1932 ◽  
Vol 7 (6) ◽  
pp. 551-555 ◽  
Author(s):  
J. C. McLennan F.R.S. ◽  
H. D. Smith M.A.
Keyword(s):  
Carbon Dioxide ◽  
Raman Spectrum ◽  
Raman Spectra ◽  
Solid Carbon ◽  
Clear Liquid ◽  
Liquid Carbon ◽  
Solid Carbon Dioxide ◽  
Solid States ◽  
New Type ◽  
First Time

This paper describes in detail methods of obtaining clear liquid carbon dioxide and clear solid carbon dioxide in tubes suitable for light-scattering experiments. A description is given of the new type of mercury arc employed as a source of incident light.For the first time, Raman spectra of carbon dioxide in the liquid and solid states are obtained, and compared with the known Raman spectrum of the substance in the gaseous state.Carbon dioxide is the first substance for which Raman spectra have been obtained for all three states.

scholarly journals Insights on forming N,O-coordinated Cu single-atom catalysts for electrochemical reduction CO2 to methane

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yanming Cai ◽  
Jiaju Fu ◽  
Yang Zhou ◽  
Yu-Chung Chang ◽  
Qianhao Min ◽  
...  
Keyword(s):  
Energy Barrier ◽  
Active Sites ◽  
Theoretical Calculations ◽  
High Energy ◽  
Single Atom ◽  
Faradaic Efficiency ◽  
High Energy Barrier ◽  
Catalytic Sites ◽  
Electron Reduction ◽  
First Time

AbstractSingle-atom catalysts (SACs) are promising candidates to catalyze electrochemical CO2 reduction (ECR) due to maximized atomic utilization. However, products are usually limited to CO instead of hydrocarbons or oxygenates due to unfavorable high energy barrier for further electron transfer on synthesized single atom catalytic sites. Here we report a novel partial-carbonization strategy to modify the electronic structures of center atoms on SACs for lowering the overall endothermic energy of key intermediates. A carbon-dots-based SAC margined with unique CuN2O2 sites was synthesized for the first time. The introduction of oxygen ligands brings remarkably high Faradaic efficiency (78%) and selectivity (99% of ECR products) for electrochemical converting CO2 to CH4 with current density of 40 mA·cm-2 in aqueous electrolytes, surpassing most reported SACs which stop at two-electron reduction. Theoretical calculations further revealed that the high selectivity and activity on CuN2O2 active sites are due to the proper elevated CH4 and H2 energy barrier and fine-tuned electronic structure of Cu active sites.

scholarly journals The SN2 reaction and its relationship with the Walden inversion, the Finkelstein and Menshutkin reactions together with theoretical calculations for the Finkelstein reaction

2021 ◽  
Author(s):  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Linear Models ◽  
Theoretical Calculations ◽  
Computational Method ◽  
Basis Set ◽  
Free Energies ◽  
Nitrogen And Phosphorus ◽  
Atom Pairs ◽  
Leaving Groups ◽  
First Time ◽  
Nitrogen Phosphorus

AbstractThis communication gives an overview of the relationships between four reactions that although related were not always perceived as such: SN2, Walden, Finkelstein, and Menshutkin. Binary interactions (SN2 & Walden, SN2 & Menshutkin, SN2 & Finkelstein, Walden & Menshutkin, Walden & Finkelstein, Menshutkin & Finkelstein) were reported. Carbon, silicon, nitrogen, and phosphorus as central atoms and fluorides, chlorides, bromides, and iodides as lateral atoms were considered. Theoretical calculations provide Gibbs free energies that were analyzed with linear models to obtain the halide contributions. The M06-2x DFT computational method and the 6-311++G(d,p) basis set have been used for all atoms except for iodine where the effective core potential def2-TZVP basis set was used. Concerning the central atom pairs, carbon/silicon vs. nitrogen/phosphorus, we reported here for the first time that the effect of valence expansion was known for Si but not for P. Concerning the lateral halogen atoms, some empirical models including the interaction between F and I as entering and leaving groups explain the Gibbs free energies.

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

Spectroelectrochemical Raman Study of two α,α'-End Capped Sexithiophenes: The Effect of the Introduction of a Polarisable Sulfur Atom in the Side Chain

2000 ◽  
Vol 660 ◽  
Author(s):  
J. Casado ◽  
H. E. Katz ◽  
V. Hernández ◽  
J.T. López Navarrete
Keyword(s):  
Raman Spectra ◽  
Sulfur Atom ◽  
Theoretical Calculations ◽  
Side Chain ◽  
Atomic Charges ◽  
Raman Study ◽  
Ft Raman

ABSTRACTIn this paper, the vibrational FT-Raman spectra obtained at different anodic potentials chosen in the oxidation and reduction branches of the voltamperometric waves of two α,α'-sexithiophenes end capped with n-hexyl and n-thiohexyl groups are investigated. In order to analyze the evolution of the atomic charges and bonth lengths on going from the neutral to the doped species some theoretical calculations have been carried out.

Sign in / Sign up

Export Citation Format

Share Document