Spectra and structure of phosphorus-boron compounds, XII1 Vibrational spectra and molecular symmetry of tetramethylbiphosphine-bisborane

1976 ◽  
Vol 6 (6) ◽  
pp. 299-310 ◽  
Author(s):  
J. R. Durig ◽  
R. W. Macnamee ◽  
V. F. Kalasinsky ◽  
J. D. Odom
Keyword(s):  
Vibrational Spectra ◽  
Molecular Symmetry ◽  
Boron Compounds

Vibrational spectra and molecular symmetry of tetrasilylhydrazine and tetrasilylhydrazine-d12

1976 ◽  
Vol 35 (2) ◽  
pp. 201-211 ◽  
Author(s):  
J.R. Durig ◽  
K.S. Kalasinsky ◽  
V.F. Kalasinsky
Keyword(s):  
Vibrational Spectra ◽  
Molecular Symmetry

scholarly journals Спин-зависимые колебательные спектры эндоэдрального металлофуллерена Gd@C-=SUB=-60-=/SUB=-

2019 ◽  
Vol 127 (11) ◽  
pp. 752
Author(s):  
А.В. Крисилов ◽  
И.В. Нечаев ◽  
В.Е. Чернов ◽  
Б.А. Зон
Keyword(s):  
Ir Spectra ◽  
Spin State ◽  
Vibrational Spectra ◽  
Ir Spectrum ◽  
Quantum Chemical ◽  
Spin States ◽  
Molecular Symmetry ◽  
Spin Dependence ◽  
Quantum Informatics ◽  
State Changes

We perform quantum chemical calculations of structures and IR spectra for endofullerene Gd@C60 in different spin states. It was found that the IR spectrum of endofullerenes Gd@C60 contains many lines in the range of 10-1540 cm−1. The frequencies and intensities of the IR lines of Gd@C60 depend on the spin state and molecular symmetry of the endofullerene. The frequencies of the coupled “metal-cage’’ vibrations lie in the range of 10¬–160 cm−1 and change significantly when the spin state changes. The spin dependence of the vibrational spectra opens up opportunities for monitoring the spin state of endofullerene by measuring the IR line frequencies, which is important for nanoelectronics and quantum Informatics

Vibrational spectra and electron–vibration interactions of the naphthalene radical anion — Experimental and theoretical study

2004 ◽  
Vol 82 (6) ◽  
pp. 951-963 ◽  
Author(s):  
Hajime Torii ◽  
Yuko Ueno ◽  
Akira Sakamoto ◽  
Mitsuo Tasumi
Keyword(s):  
Vibrational Spectra ◽  
Radical Anion ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Radical Cations ◽  
Radical Anions ◽  
Molecular Symmetry ◽  
Complete Active Space ◽  
Symmetry Coordinates ◽  
Ir Intensities

Vibrational analysis is carried out for the radical anions of naphthalene-h8 and -d8. Their infrared (IR) spectra are observed in tetrahydrofuran by using a cell designed for IR measurements of unstable species. The vibrational force field and the IR intensities are calculated by the ab initio molecular orbital and density functional methods at various theoretical levels. As found in the cases of the radical cations of many polycyclic aromatic hydrocarbons (PAHs), a few strong IR bands with intensities of the order of 102 km mol–1 are observed in the 1700–900 cm–1 region. These observed spectral features are well reproduced by the calculations at the CASSCF (complete active space self-consistent field) and B3LYP (Becke's three-parameter hybrid method using the Lee–Yang–Parr correlation functional) levels. The calculation at the B3LYP level gives a better fit between the observed and calculated absolute IR intensities. Normal modes and the origin of the strong IR intensities characteristic of the radical anions are discussed in terms of molecular symmetry coordinates and the dipole derivatives based on these coordinates. It is found that the IR intensities of the b2u modes below 2000 cm–1 are dominated by the contribution from one molecular symmetry coordinate, in which the C—C bonds in one ring stretch while those in the other ring shrink. The mechanism that gives rise to the strong IR intensity for this vibration is discussed by examining the changes in the electronic structure induced by this vibration.Key words: vibrational spectra, electron–vibration interaction, naphthalene, radical anion.

Phosphine–borane derivatives. 10. Vibrational spectra of the dimethylphosphine adducts of boron trihalides

1981 ◽  
Vol 59 (19) ◽  
pp. 2898-2908 ◽  
Author(s):  
John E. Drake ◽  
J. Lawrence Hencher ◽  
Layla N. Khasrou
Keyword(s):  
Structural Change ◽  
Solid State ◽  
Potential Energy ◽  
Force Field ◽  
Vibrational Spectra ◽  
Room Temperature ◽  
Field Model ◽  
Adduct Formation ◽  
Molecular Symmetry ◽  
Energy Distributions

The infrared (200–4000 cm−1) and Raman (0–3100 cm−1) spectra of (CH3)2PHBX3, (CH3)2PDBX3, and (CD3)2PHBX3, where X = Cl, Br, I, have been recorded in solid state and in solutions at room temperature. The fundamentals have been assigned on the basis of Cs molecular symmetry. A modified Urey–Bradley force field model has been used in calculating the frequencies and potential energy distributions as well as the force constants. The (P—B) force constant was found to be consistent with the structural change upon adduct formation.

Spectra and structure of phosphorous-boron compounds. VI. Vibrational spectra and structure of some phosphinetrihaloboranes

1974 ◽  
Vol 13 (11) ◽  
pp. 2729-2735 ◽  
Author(s):  
J. R. Durig ◽  
S. Riethmiller ◽  
V. F. Kalasinsky ◽  
J. D. Odom
Keyword(s):  
Vibrational Spectra ◽  
Boron Compounds

Preparation and Crystal Structure of cis-Tetrachlorobis(cyclooctasulfurmonoxide)tin(IV)

1986 ◽  
Vol 41 (8) ◽  
pp. 951-957 ◽  
Author(s):  
Ralf Steudel ◽  
Jürgen Steidel ◽  
Torsten Sandow
Keyword(s):  
Crystal Structure ◽  
Structural Analysis ◽  
Carbon Disulfide ◽  
Vibrational Spectra ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
Sulfur Oxide ◽  
Molecular Symmetry ◽  
X Ray ◽  
Final Agreement

Abstract Yellow crystals of cis-[SnCl4(S8 O)2] containing the homocyclic sulfur oxide S8O have been prepared from the com ponents in carbon disulfide at -35 °C. An X-ray structural analysis carried out at -105 °C showed the com pound to be monoclinic, space group P21/n with Z = 4 in a unit cell of dimensions a = 821.2(2) pm, b = 1331.9(4) pm , c = 2071.7(6) pm and β = 91.82(2)°. The structure was refined to a final agreement factor R = 0.038 for 2022 reflections. The tin atom is surrounded by a distorted octahedron of two oxygen atoms in cw-positions and four chlorine atoms in accordance with other oxygen-bonded complexes of SnCl4. The molecular symmetry is approximately C2, and the SS bond lengths in the ligands vary between 201 and 218 pm. Vibrational spectra of [SnCl4(S8O)2] are reported. The title compound is the second example containing S8O as a ligand.

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