Vibrational spectra and force field studies of [PtCl3(CO)]− anion labelled with 13C16O, 12C18O, and radioactive 14C16O

1991 ◽  
Vol 69 (11) ◽  
pp. 1855-1863 ◽  
Author(s):  
J. Mink ◽  
P. L. Goggin
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
Approximate Calculation ◽  
Field Studies ◽  
Force Constants ◽  
Carbonyl Complexes ◽  
Valence Force Field ◽  
Square Planar ◽  
Out Of Plane ◽  
Bending Modes

Detailed infrared and Raman studies are reported for [PtCl3(12C16O)]−, [PtCl3(13C16O)]−, [PtCl3(12C18O)]−, and [PtCl3(14C16O)]− together with assignments. Bands observed for the 14C16O species at 2005, 483, 507, and 466 cm−1 are assigned to CO and PtC stretching, PtCO in-plane and out-of-plane linear bending modes, respectively. Force constants have been calculated using a modified valence force field, with constrained off-diagonal force constants based on [PtCl4]2− and [PtX3(CO)]− (X = Br, I). The effective G-matrix method (EGM) has been used for approximate calculation of CO and PtC stretching force constants for some other square-planar platinum–carbonyl complexes. The results are discussed with the assistance of stretching force constants for some of the simpler complexes. Key words: vibrational spectra, force constant calculation, 13C, 14C, and 18O labelled [PtCl3(CO)]−.

Schwingungsspektren und Kraftkonstanten der Hexacyano-Komplexe des Mangan(I), Technetium(I) und Rhenium(I) / Vibrational Spectra and Force Constants of the Hexacyano Complexes of Mangan(l), Technicium(I) and Rhenium(l)

1972 ◽  
Vol 27 (8-9) ◽  
pp. 1193-1196 ◽  
Author(s):  
W. Krasser ◽  
K. Schwochau
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Point Group ◽  
Force Constants ◽  
Irreducible Representations ◽  
Infrared And Raman Spectra ◽  
Valence Force ◽  
Valence Force Field ◽  
Complex Salts

The infrared and Raman spectra of the complex salts K5[Mn(CN)6], K5[Tc(CN)6] and K5[Re(CN)s] have been recorded in the range from 4000 to 40 cm-1. All expected fundamental vibrations have been observed and could be assigned to the irreducible representations of the sym­metry point group Oh . The calculation of the force constants is based on the concept of the generalized valence force field. The low CN-valence force constants indicate the relatively strong Π-bonding character of the metal carbon bond, which is especially pronounced for K5[Tc(CN)6).

Molecular Force Fields of Tungsten and Uranium Hexachlorides

1972 ◽  
Vol 27 (4) ◽  
pp. 700-701 ◽  
Author(s):  
M.N. Avasthi ◽  
M.L. Mehta
Keyword(s):  
Force Field ◽  
Force Fields ◽  
Field Studies ◽  
Force Constants ◽  
Least Square ◽  
Valence Force ◽  
Valence Force Field ◽  
Weighted Least Square ◽  
Molecular Force ◽  
Molecular Force Field

Abstract Molecular force field studies of tungsten and uranium hexa-chloride have been carried out using the Urey-Bradley force field (UBFF) and the orbital valence force field (OVFF). Weighted least square adjustment has been used to fit the observed frequencies. Comments are also made on the suit-ability of the force fields used. The trends in stretching force constants have been discussed.

Valence Force Field Calculations for Octahedral Anions

1971 ◽  
Vol 49 (5) ◽  
pp. 816-819 ◽  
Author(s):  
A. M. Qureshi ◽  
A. H. Hardin ◽  
F. Aubke
Keyword(s):  
Force Field ◽  
Force Constants ◽  
Potassium Salts ◽  
Force Field Calculations ◽  
Valence Force ◽  
Valence Force Field ◽  
Bending Modes ◽  
Inactive Mode

Vibrational force constants for the octahedral anion AsF6−, SbF6−, SnF62−, and SnCl62− in the corresponding potassium salts are calculated using a simple valence force field treatment, with the intention of obtaining better agreement with recently reassigned bending modes in these compounds and to arrive at improved values for the inactive mode ν6[F2u].

Vibrational Spectra, Assignments, and Valence Force Field for S-nitrosocysteine and Isotopic Analogs

1984 ◽  
Vol 38 (2) ◽  
pp. 200-203 ◽  
Author(s):  
D. Michael Byler ◽  
Heino Susi ◽  
Walter V. Gerasimowicz
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
Valence Force ◽  
Valence Force Field

Notizen:Schwingungseigenschaften des TeO42- -Ions/ Vibrational Properties of the TeO42--Ion

1978 ◽  
Vol 33 (10) ◽  
pp. 1226-1227
Author(s):  
Enrique J. Baran
Keyword(s):  
Force Field ◽  
Related Species ◽  
Force Constants ◽  
Vibrational Properties ◽  
Bond Orders ◽  
Mean Amplitudes Of Vibration ◽  
Valence Force ◽  
Valence Force Field ◽  
Complete Assignment

Abstract A complete assignment of the fundamental vibrations of the tetrahedral TeO42- ion is proposed and its principal force constants have been calculated using the modified valence force field. Mean amplitudes of vibration and bond orders are also estimated. The results are briefly discussed and some comparisons with related species are made.

On the application of OVFF to MX6 type ions

1972 ◽  
Vol 27 (5) ◽  
pp. 867-869 ◽  
Author(s):  
J. N. Rai ◽  
S. N. Tiwary ◽  
S. N. Rai
Keyword(s):  
Force Field ◽  
Point Group ◽  
Force Constants ◽  
Valence Force ◽  
Valence Force Field

AbstractForce constants for nine ions belonging to Oh point group have been evaluated by using Orbital Valence Force Field. The constants have been compared with their values obtained by using Urey-Bradley Force Field. The validity of the two methods has been discussed

Schwingungsspektren der Schwefelringe S8, 34S8, S12 und S12 · CS2 sowie thermodynamische Funktionen der Moleküle Sn (n = 2 — 12) / Vibrational Spectra of the Sulfur Rings S8, 34S8, S12 and S12 · CS2 and Thermodynamic Functions of the Molecules Sn (n = 2…12)

1978 ◽  
Vol 33 (8) ◽  
pp. 951-958 ◽  
Author(s):  
Ralf Steudel ◽  
Hans-Joachim Mäusle
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Thermodynamic Functions ◽  
Vibrational Spectra ◽  
Molecular Size ◽  
Heat Capacities ◽  
Force Constants ◽  
Sulfur Vapor ◽  
Sulfur Species

Raman spectra of S8, 34S8, S12, and S12 · CS2 are reported and force constants have been calculated for S8 and S12 using a modified Urey-Bradley force field. The fundamental vibrations and molecular geometries of S8 and S12 have been used for the calculation of thermodynamic functions. The standard entropies, S0T, as well as the molar heat capacities, Cp, of sulfur species Sn are shown to depend linearly on the molecular size, n, as follows (in J · mole-1 · K-1):S0298 = 35.16n + 147.0, Cp(298 K) = 21.00 n - 11.7.By interpolation entropies for S9, S10 and S11 have been obtained, and these data are used to show that the concentrations of sulfur rings larger than S8 in sulfur vapor must be negligibly small.

A STUDY OF THE STRUCTURES AND VIBRATIONAL SPECTRA OF THE N2O⋯(HX)2 AND ON2⋯(HX)2 WITH X = F, Cl, Br AND CN

2013 ◽  
Vol 12 (05) ◽  
pp. 1350044 ◽  
Author(s):  
NATHÁLIA B. D. LIMA ◽  
MÁRCIA K. D. L. BELARMINO
Keyword(s):  
Nitrous Oxide ◽  
Vibrational Spectra ◽  
Theoretical Calculations ◽  
Bond Formation ◽  
Binding Energies ◽  
Vibrational Modes ◽  
Out Of Plane ◽  
Usual Behavior ◽  
Bending Modes ◽  
Stable Structures

Theoretical calculations 6-311++G(d,p) have been performed in order to obtain binding energies and molecular properties of complexes involving nitrous oxide ( N2O ) and two HX (X = F, Cl, Br and CN ) molecules. Our calculations have revealed the existence of eleven stable structures. The vibrational changes which take place in the HX acid after complexation follow the usual behavior: the HX stretching frequency is shifted downward whereas its IR intensity is much enhanced. The new vibrational modes arising upon H-bond formation, were verified, especially, those associated with the out-of-plane and in-plane HX bending modes, which are pure rotations in the HX isolated molecule.

Sign in / Sign up

Export Citation Format

Share Document