Bond properties of anionic mixed halogeno-complexes InX3Y- (X ≠ Y = Cl, Br, I)

1985 ◽  
Vol 50 (2) ◽  
pp. 329-335 ◽  
Author(s):  
D. R. Singh ◽  
U. P. Verma ◽  
A. N. P. Pandey ◽  
Bohuslav Strauch
Keyword(s):  
Bond Order ◽  
Reliable Data ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Bond Properties ◽  
Normal Coordinate ◽  
Fundamental Frequencies ◽  
Bond Polarizability ◽  
The Mean

The normal coordinate analysis has been performed for the anionic mixed halogeno-complexes InX3Y- (X ≠ Y = Cl, Br, I). The trends among the force constants are discussed and the assignments of the observed fundamental frequencies are examined thoroughly. It has been found that the present analysis provides reliable data to introduce a light into the bond properties of InX3Y- ions. In addition to this the mean amplitudes of vibrations, bond order and bond polarizability derivatives have been studied for the systems under investigation and a comparison of bond parameters among the halides of indium are made.

Normal coordinate analysis of diacetylene and dicyanoacetylene

1969 ◽  
Vol 22 (6) ◽  
pp. 1123 ◽  
Author(s):  
K Ramaswamy ◽  
K Spinivasan
Keyword(s):  
Potential Energy ◽  
Interaction Force ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Characteristic Set ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
Symmetry Coordinates ◽  
The Mean ◽  
Energy Constants

The potential energy constants of diacetylene and dicyanoacetylene were obtained by the method of ?characteristic set of valence coordinates? of Herranz and Castano. The values of the various interaction force constants were determined without any assumptions regarding force fields. The mean amplitudes of vibration for the various characteristic bonds were calculated by Cyvin's method. It is shown that the conventional set of symmetry coordinates, usually characterized by individual chromophores, leads to abnormally large values for the force constants in the case of dicyanoacetylene. Hence a different set of symmetry coordinates taking into account the whole unit of CC bonds has to be chosen to get a reasonable set of force constants.

Infrared Studies on Rotational Isomerism. VI. Normal-Coordinate Analysis of 2-Chloro-, 2-Bromo-, and 2-Cyanoethanol

1972 ◽  
Vol 50 (2) ◽  
pp. 152-161 ◽  
Author(s):  
Paul A. Giguère ◽  
Michel Schneider
Keyword(s):  
Rotational Isomerism ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Potential Energy Distribution ◽  
Normal Coordinate ◽  
Bending Vibrations ◽  
Fundamental Frequencies ◽  
Infrared Studies ◽  
Fortran Language ◽  
Bond Strengths

A normal-coordinate analysis of three substituted ethanol molecules X—CH2—CH2—OH (where X = Cl, Br, or CN) was carried out using the simple valence force field model, and a computer program of Schachtschneider translated into Fortran language by Brooks. The effect of internal hydrogen bonding was studied by adding one extra symmetry coordinate, H … X (two, H … C and H … N, in the case of 2-cyanoethanol). The corresponding force constants show a good correlation with the hydrogen bond strengths. Most of the other force constants maintain the same value in the gauche and the trans rotamers. In general the calculated fundamental frequencies agree closely with the observed ones. The potential energy distribution confirms the extensive coupling between certain vibrations; particularly the skeleton stretching and the CH2 twisting and rocking. Only the C—X stretching and the skeleton bending vibrations are strongly affected by rotational isomerism.

Vibrational spectra of aquadioxotetra; peroxodivanadates(V) M2[V2O2(O2)4(H2O)]·xH2O (M = N(CH3)4, Cs)

1990 ◽  
Vol 55 (6) ◽  
pp. 1485-1490 ◽  
Author(s):  
Peter Schwendt ◽  
Milan Sýkora
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Infrared And Raman Spectra ◽  
Empirical Correlations ◽  
Normal Coordinate ◽  
Bond Lengths ◽  
Stretching Vibrations

The infrared and Raman spectra of M2[V2O2(O2)4(H2O)]·xH2O and M2[V2O2(O2)4(D2O)]·xD2O (M = N(CH3)4, Cs) were measured. In the region of the vanadium-oxygen stretching vibrations, the spectra were interpreted based on normal coordinate analysis, employing empirical correlations between the bond lengths and force constants.

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.

Darstellung, Schwingungsspektren und Normalkoordinatenanalyse der 10B-und 11B-Isotopomeren von [B2(NCS)6]2- sowie Kristallstruktur von (Ph3P=N=PPh3)2[B2(NCS)6] / Preparation, Vibrational Spectra and Normal Coordinate Analysis of the 10B and 11B Isotopomers of [B2(NCS)6]2- and Crystal Structure of (Ph3P=N=PPh3)2[B2(NCS)6]

1996 ◽  
Vol 51 (4) ◽  
pp. 551-556 ◽  
Author(s):  
W. Preetz ◽  
B. Steuer
Keyword(s):  
Crystal Structure ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Potential Energy Distribution ◽  
X Ray Diffraction ◽  
Normal Coordinate ◽  
Triclinic Space Group ◽  
X Ray ◽  
Fractionated Crystallization ◽  
Good Agreement

Abstract By reaction of [B6H6]2- with a solution of (SCN)2 in dichloromethane in the presence of solid KOH the hexaisothiocyanatodiborate anion [B2(NCS)6]2- is formed and can be isolated by fractionated crystallization. The crystal structure of (PNP)2[B2(NCS)6] has been determined by single crystal X-ray diffraction analysis; triclinic space group P1̄ with a=12,282(5), b=12,416(5), c=14,155(5)Å, a=68,36(5), β=70,59(5), γ=80,93(5)°.The [B2(NCS)6]2- anion reveals a staggered conformation with nearly local D3d symmetry and a B-B bond length of 1,73(2) Å. Using the crystallographic data a normal coordinate analysis has been performed. With a set of 12 force constants (e.g. fd(BB)=3,62, fd(BN)=4,21 mdyn/Å) a good agreement between observed and calculated frequencies for the 10B and 11B isotopomers has been achieved. The potential energy distribution on the force constants reveals strong vibrational couplings within the B2N6 framework.

[Al2P4]6-, [Al2As4]6-, [Ga2P4]6- und [Ga2As4]6-, Zintl-Anionen mit 1,3-Dimethylencyclobutan-Struktur / [Al2P4]6-, [Al2As4]6-, [Ga2P4]6- and [Ga2As4]6-, Zintl Anions with 1.3-Dimethylene-cyclobutane Structure

1991 ◽  
Vol 46 (6) ◽  
pp. 789-794 ◽  
Author(s):  
M. Somer ◽  
D. Thiery ◽  
K. Peters ◽  
L. Walz ◽  
M. Hartweg ◽  
...  
Keyword(s):  
Bond Order ◽  
Factor Group ◽  
Unit Cell ◽  
Normal Coordinate Analysis ◽  
Monoclinic Space Group ◽  
Partial Structure ◽  
Normal Coordinate ◽  
Space Group ◽  
Single Bonds ◽  
Fir Spectra

The compounds Cs6M2X4 (M = Al, Ga; X = P, As) were synthesized from stoichiometric mixtures of Cs, M and Cs4X6 in sealed Nb ampoules at 950 K. They are isotypic and crystallize in the monoclinic space group P21/c (No. 14) with Z = 4 formula units per unit cell. The anion partial structure is characterized by isolated [M2X4]6- units with relatively short distances for the terminal d(M–X) bonds corresponding to a Pauling Bond Order PBO = 1.5. The distances d(M–X) of the four-membered M2X2 rings correspond to single bonds.The FIR spectra have been interpreted on the basis of the [M2X4]6- units with 2/m 2/m 2/m-D2h, symmetry by considering a factor group splitting. The assignment of the observed frequencies is supported by a normal coordinate analysis.

Infrared spectra of KH2F3 and the structure of the H2F3− ion

1967 ◽  
Vol 45 (12) ◽  
pp. 1347-1350 ◽  
Author(s):  
A. Ažman ◽  
A. Ocvirk ◽  
D. Hadži ◽  
Paul A. Giguère ◽  
Michel Schneider
Keyword(s):  
Solid State ◽  
Infrared Spectra ◽  
Infrared Absorption ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Hydrogen Atoms ◽  
Normal Coordinate ◽  
Bending Modes

The infrared absorption of KH2F3 and KD2F3in the solid state was measured between 4 000 and 200 cm−1 The observed bands can be assigned to the stretching and bending modes of the bent H2F3− ion. A normal coordinate analysis was carried out to determine the Urey–Bradley force constants. The results suggest that the hydrogen atoms are not exactly halfway between two fluorine atoms, contrary to the case of the HF2− ion.Les spectres infrarouges de KH2F3 et KD2F3 à l'état solide ont été mesurés entre 4 000 et 200 cm−1 afin d'identifier les vibrations fondamentales de l'anion H2F3−. Les constantes de forces de rappel selon le modèle de Urey–Bradley ont pu être déterminées par analyse des coordonnées normales. Les résultats indiquent que les atomes d'hydrogène ne sont pas exactement à mi-chemin entre deux atomes de fluor, contrairement au cas de l'ion HF2−.

Darstellung und Schwingungsspektren von cis- und trans-[OsXY(acac)2], X ≠ Y = Cl, Br, I sowie Normalkoordinatenanalyse von trans-[OsClBr(acac)2]/Synthesis and Vibrational Spectra of cis- and trans-[OsXY(acac)2], X ≠ Y = Cl, Br, I, and Normal Coordinate Analysis of trans-[OsClBr(acac)2]

1998 ◽  
Vol 53 (2) ◽  
pp. 227-231
Author(s):  
K. Dallmann ◽  
W. Preetz
Keyword(s):  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Vibrational Modes ◽  
Normal Coordinate ◽  
Valence Force ◽  
Valence Force Field ◽  
Stretching Vibrations ◽  
Cis And Trans ◽  
Ir And Raman ◽  
Good Agreement

Abstract In the reaction of K2[OsX3 Y3] with boiling water/acetylacetone (1:1) the six mixed com­plexes cis-and trans-[OsX2 (acac)2] (X ≠ Y = Cl, Br, I) are formed, which have been purified by column chromatography with toluene on silica gel. The IR and Raman spectra (10K) show the intraligand vibrations of the acac groups with nearly constant frequencies and the stretching vibrations of OsO in the range 460-696, of OsCl at 315-345, of OsBr at 210-225, and of Osl at 160-175 cm-1 . A normal coordinate analysis based on a modified valence force field was performed for trans-[OsClBr(acac)2] and the vibrational modes have been assigned. With a set of 32 force constants, taking into account the intraligand vibrations, a good agreement between observed and calculated frequencies has been achieved. The valence force constants are fd (OsCl•) = 1.75, fd(OsBr′) = 1.63 and fd (OsO) = 3.27 mdyn/Å.

Sign in / Sign up

Export Citation Format

Share Document