Far infrared and Raman spectra, normal coordinate analysis and potential energy distribution for the dimeric rhodium(II) complexes with oxygen and nitrogen donor ligands

1989 ◽  
Vol 45 (8) ◽  
pp. 835-843 ◽  
Author(s):  
F. Pruchnik ◽  
J. Hanuza ◽  
K. Hermanowicz ◽  
K. Wajda-Hermanowicz ◽  
H. Pasternak ◽  
...  
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Far Infrared ◽  
Donor Ligands ◽  
Potential Energy Distribution ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Nitrogen Donor Ligands ◽  
Nitrogen Donor ◽  
Dimeric Rhodium

The Vibrational Spectrum and Urey-Bradley Force Constants of the Trifluoromethyltrifluoroborate(1-) Anion

1973 ◽  
Vol 27 (3) ◽  
pp. 209-213 ◽  
Author(s):  
John F. Jackovitz ◽  
Charles E. Falletta ◽  
James C. Carter
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Energy Distribution ◽  
Force Field ◽  
Raman Spectra ◽  
Normal Modes ◽  
Force Constants ◽  
Potential Energy Distribution ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate

Infrared and Raman spectra for (K+) (CF3BF3−) have been obtained from 4000 to 50 cm−1. Spectral assignments were made on the basis of C3v symmetry using both 10B and 11B compounds. In addition, a normal coordinate analysis was performed to obtain the potential energy distribution of the normal modes. A Urey-Bradley type force field was used, and force constants obtained for the CF3 and BF3 groupings were compared to those in C2F6 and BF4−.

Schwingungsberechnungen des Hexathiometadiphosphatanions P2S62-

1988 ◽  
Vol 43 (5) ◽  
pp. 494-496 ◽  
Author(s):  
Lothar Ohse ◽  
Wolfgang Brockner
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Force Field ◽  
Field Potential ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Potential Energy Distribution ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
Initial Force

A normal coordinate analysis for the Hexathiometadiphosphate anion P2S62- was performed, based on a simple initial force field. The force field was refined by adjusting the symmetry force constants to approximate the observed frequencies. The final force field, potential energy distribution (PED) and mean amplitudes of vibration are also given. Based on the normal coordinate analysis a new assignment of the P2S62- frequencies is proposed.

The Characteristic Pattern of Thioamides in Infrared and Raman Spectra

1978 ◽  
Vol 32 (1) ◽  
pp. 101-105 ◽  
Author(s):  
H. O. Desseyn ◽  
B. J. van der Veken ◽  
M. A. Herman
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Functional Groups ◽  
Raman Spectra ◽  
Characteristic Pattern ◽  
Potential Energy Distribution ◽  
Infrared And Raman Spectra ◽  
Pattern Characteristic

A number of simple products, containing the thioamide functional groups, have been investigated in infrared and Raman spectra; from the average appearance and potential energy distribution values, a pattern characteristic for the thioamide groups has been given.

Schwingungsspektren und Normalkoordinatenanalyse der isotopomeren closo-Hexaiodohexaborate 11Bn10B6-nI62-, n = 0 - 6

1991 ◽  
Vol 46 (1) ◽  
pp. 19-24 ◽  
Author(s):  
J. Thesing ◽  
W. Preetz ◽  
J. Baurmeister
Keyword(s):  
Solid State ◽  
Potential Energy ◽  
Energy Distribution ◽  
Potential Energy Distribution ◽  
Site Symmetry ◽  
Geometric Isomers ◽  
Normal Coordinate ◽  
Valence Force Field ◽  
Atomic Displacements ◽  
Good Agreement

Normal coordinate analyses for the ten isotopomers Cs211Bn10B6-nI6, n = 0 - 6 , including the pairs of geometric isomers for n = 2, 3, 4 have been performed, based on a general valence force field. Using a set o f 8 force constants (e.g. fd(BB) = 1.45, fd(BI) = 2.33 mdyn/Å ) the calculated frequencies are in good agreement with observed IR and R am an bands measured at 10 or 80 K for Cs2B6I6 with natural abundance of B isotopes (~80% 11B , 20% 10B) as well as for 11B and 10B enriched derivatives. From the calculated atomic displacements and the potential energy distribution the classification in the 30 times more intense substituent (in-phase motions of B and I, ≤ 153 cm-1) and the weak cage vibrations (anti-phase displacements of B and I, ≥ 385 cm-1) is deduced. Only the cage modes show characteristic band patterns, explained by the superposition of the calculated spectra of the different isotopomers in accordance with their statistical abundance. There is an excellent conformity for the total symmetric A, vibration, but for the triply degenerate T lu and T 2g modes as a consequence of lowered site symmetry in the solid state more bands than calculated are observed.

Schwingungsspektren und Normalkoordinatenanalyse des P2Se64–-Anions in den konformeren staggered- und eclipsed-Anordnungen in TL4P2Se6und Na4P2Se6

1986 ◽  
Vol 41 (10) ◽  
pp. 1233-1237 ◽  
Author(s):  
M. Parensen ◽  
W. Brockner
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Force Field ◽  
Vibrational Spectroscopy ◽  
Field Potential ◽  
Coupling Constants ◽  
Potential Energy Distribution ◽  
Coriolis Coupling ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration

Na4P2Se6 has been prepared by elemental synthesis at high temperatures and characterized by vibrational spectroscopy. The vibrational frequencies of Na4P2Se6 are assigned on the basis of eclipsed P2Se64- conformers with D3h symmetry, those of Tl4P2Se6 on the basis of staggered P2Se64- units with D3d symmetry. A normal coordinate analysis has been performed for both conformers. The refined force field, potential energy distribution (PED), mean amplitudes of vibration an Coriolis coupling constants are given.

Synthesis and vibrational spectra of tin(II) isothiocyanate adducts with some O- and N-donor ligands

1978 ◽  
Vol 56 (15) ◽  
pp. 2039-2041 ◽  
Author(s):  
Tewfik B. Absi ◽  
Ramesh C. Makhija ◽  
Mario Onyszchuk
Keyword(s):  
Molecular Weight ◽  
Powder Diffraction ◽  
Triphenylphosphine Oxide ◽  
Donor Ligands ◽  
Infrared And Raman Spectra ◽  
Powder Diffraction Data ◽  
Nitrogen Donor Ligands ◽  
X Ray ◽  
Oxygen Donor ◽  
Nitrogen Donor

Five new adducts of Sn(NCS)2 have been prepared and characterized: Sn(NCS)2•2L (L = 2,6-dimethyl-y-pyrone and N,N-dimethylacetamide), Sn(NCS)2•LL (LL = 1,10-phenanthroline and 2,2′-bipyridine), and Sn(NCS)(ox) (ox = 8-hydroxyquinolinate). By comparing their infrared and Raman spectra with those of SnX2•L (X = Cl, NCS; L = triphenylphosphine oxide), SnX2•2L (X = Cl, NCS; L = dimethylsulphoxide and pyridine-N-oxide), SnCl2•LL (LL = 1,10-phenanthroline and 2,2′-bipyridine), and SnCl(ox), assignments have been made for v(CN), v(CS), and δ(NCS) vibrations; these suggest the presence of N-bonded and —NCS— bridge-bonded thiocyanate groups. Molecular weight, conductivity, and X-ray powder diffraction data support the conclusion that the adducts with the oxygen donor ligands are molecular with only N-bonded thiocyanate groups. Adducts with the bidentate nitrogen donor ligands are polymeric and have —NCS— bridging and N-bonded thiocyanate.

Vibrational Spectra of bis-(Maleonitrile Dithiolato)Ni(ii) Anion

1971 ◽  
Vol 25 (2) ◽  
pp. 207-211 ◽  
Author(s):  
Lakshmi P. Bhaskara Rao ◽  
Umesh Agarwala
Keyword(s):  
Double Bond ◽  
Potential Energy ◽  
Energy Distribution ◽  
Vibrational Spectra ◽  
Normal Modes ◽  
Potential Energy Distribution ◽  
Normal Coordinate ◽  
Double Bond Character ◽  
Plane Normal ◽  
Bond Character

The in-plane normal modes of bis-(maleonitriledithiolato)Ni(ii) anion have been assigned on the basis of the normal coordinate analysis. The potential energy distribution among various internal coordinates indicates a large amount of vibrational mixing. The value of K (C–S) suggests a considerable amount of double bond character.

Normalkoordinatenanalyse und mittlere Schwingungsamplituden für Cl5SbOPCl3 , Cl5NbOPCl3 und Cl5TaOPCl3

1978 ◽  
Vol 33 (6) ◽  
pp. 709-713 ◽  
Author(s):  
Wolfgang Brockner ◽  
Bjørg N. Cyvin ◽  
Sven J. Cyvin
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Force Field ◽  
Vibrational Frequencies ◽  
Normal Coordinate Analysis ◽  
Potential Energy Distribution ◽  
Normal Coordinate ◽  
Symmetry Coordinates ◽  
Initial Force

Abstract A normal coordinate analysis was performed for some Cl5MOPCl3 molecules (M = Sb, Nb, Ta). The final force field in terms of a described set of symmetry coordinates is reported for Cl5SbOPCl3. The initial force field for Cl5SbOPCl3 was applied to calculate the vibrational frequencies of the Cl5NbOPCl3 and Cl5TaOPCl3 adducts. An assignment of the vibrational frequencies of the title compounds and the corresponding potential energy distribution terms are given for Cl5SbOPCl3 . For the Cl5SbOPCl3

Schwingungsberechnungen der käfigstrukturierten Moleküle α–P4S4, As4S4 und As4Se4

1988 ◽  
Vol 43 (4) ◽  
pp. 326-330
Author(s):  
L. Ohse ◽  
M. Somer ◽  
W. Brockner
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Force Field ◽  
Spectroscopic Data ◽  
Field Potential ◽  
Potential Energy Distribution ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
Standard Thermodynamic Functions ◽  
Initial Force

Abstract A normal coordinate analysis for the cage-like molecules α-P4S4, As4S4 and As4Se4 is performed, based on a simple initial force field with three numerical parameters and valence coordinates including redundancies. The force field is refined by adjusting the symmetry force constants to fit the observed frequencies. The final force field, potential energy distribution (PED), mean amplitudes of vibration and the standard thermodynamic functions from spectroscopic data are also given for the title compounds.

Sign in / Sign up

Export Citation Format

Share Document