Force constant calculations. Part 4.—The vibrational spectra, in-plane assignments and force constants of 1, 3, 5-trifluorotriazine

1962 ◽  
Vol 58 (0) ◽  
pp. 2316-2324 ◽  
Author(s):  
D. A. Long ◽  
J. Y. H. Chau ◽  
R. B. Gravenor
Keyword(s):  
Force Constant ◽  
Vibrational Spectra ◽  
Force Constants

Über die Koordinationspolymeren M(II)[Pt(CN)6], II Schwingungsspektren und Kraftkonstanten / Coordination Polymers M(II)[Pt(CN)6], II Vibrational Spectra and Force Constants

1975 ◽  
Vol 30 (9-10) ◽  
pp. 669-676 ◽  
Author(s):  
Hans Siebert ◽  
Manfred Weise
Keyword(s):  
Ir Spectra ◽  
Force Constant ◽  
Raman Spectra ◽  
Coordination Polymers ◽  
Vibrational Spectra ◽  
Normal Modes ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Ligand Field ◽  
Normal Coordinate

The IR spectra (33-4000 cm-1) and the RAMAN spectra (0-2500 cm-1) of the complexes M(II)[Pt(CN)6] (M = Mg, Ca, Cr, Mn, Fe, Co, Ni, Cu, Zn, Cd) have been recorded. In the region 33-300 cm-1, the IR spectra of the isotopic compounds with 64Zn and 68Zn68Zn and with 58Ni and 62Ni have been obtained. The observed frequencies are assigned to the normal modes of the lattices.A normal coordinate analysis has been carried out for the above coordination polymers. The force constants of the Pt(CN)6 moiety are with one exception identical with those obtained for the isolated ion. The CN valency force constant is slightly shifted to higher values. The valency force constants of the coordinative bonds M(II)-N are in the range 0,1-1 mdyn/Å. This variability is considered to stem primarly from ligand field effects.

Vibrational Spectra of the Hexacarbonyl Manganese(I) Cation

1974 ◽  
Vol 52 (2) ◽  
pp. 213-215 ◽  
Author(s):  
R. A. N. McLean
Keyword(s):  
Force Constant ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Vibrational Frequencies ◽  
Force Constants ◽  
Infrared And Raman Spectra

The infrared and Raman spectra of the hexacarbonylmanganese cation as Mn(CO)6+ PF6− were assigned by comparison with other hexacarbonyl species. The CO stretching force constants for Mn(CO)6+ and Re(CO)6+ as indicated by the CO stretching vibrational frequencies are not significantly different. However, the Mn—C force constant in Mn(CO)6+ is likely to be considerably less than the Cr—C force constant in Cr(CO)6, whereas Re(CO)6+ and W(CO)6 have similar values. It is postulated that, although Mn(CO)6+ has equal metal–carbon σ bonding to Re(CO)6+, the metal-carbon σ bonding is less for Mn(CO)6+.

Bonded Force Constant Derivation of Lysine-Arginine Cross-linked Advanced Glycation End-Products

2018 ◽  
Author(s):  
Anthony Nash ◽  
Nora H de Leeuw ◽  
Helen L Birch
Keyword(s):  
Molecular Dynamics ◽  
Force Constant ◽  
Computational Study ◽  
Force Constants ◽  
Quantum Mechanical ◽  
Advanced Glycation ◽  
Partial Charges ◽  
Cross Links ◽  
Complete Set ◽  
Dynamics Simulations

<div> <div> <div> <p>The computational study of advanced glycation end-product cross- links remains largely unexplored given the limited availability of bonded force constants and equilibrium values for molecular dynamics force fields. In this article, we present the bonded force constants, atomic partial charges and equilibrium values of the arginine-lysine cross-links DOGDIC, GODIC and MODIC. The Hessian was derived from a series of <i>ab initio</i> quantum mechanical electronic structure calculations and from which a complete set of force constant and equilibrium values were generated using our publicly available software, ForceGen. Short <i>in vacuo</i> molecular dynamics simulations were performed to validate their implementation against quantum mechanical frequency calculations. </p> </div> </div> </div>

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.

RAMAN SPECTRA OF TITANIUM DI-, TRI-, AND TETRA-CHLORIDES

2001 ◽  
Vol 15 (28n30) ◽  
pp. 3865-3868 ◽  
Author(s):  
H. MIYAOKA ◽  
T. KUZE ◽  
H. SANO ◽  
H. MORI ◽  
G. MIZUTANI ◽  
...  
Keyword(s):  
Force Constant ◽  
Raman Spectra ◽  
Normal Mode ◽  
Raman Band ◽  
Normal Mode Analysis ◽  
Force Constants ◽  
Mode Analysis ◽  
Oxidation Number

We have obtained the Raman spectra of TiCl n (n= 2, 3, and 4). Assignments of the observed Raman bands were made by a normal mode analysis. The force constants were determined from the observed Raman band frequencies. We have found that the Ti-Cl stretching force constant increases as the oxidation number of the Ti species increases.

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).

Vibrational Spectra and Force Constants of Trimethylamine–Borane and Trimethylamine–Borane-da

1957 ◽  
Vol 61 (9) ◽  
pp. 1222-1226 ◽  
Author(s):  
Bernard Rice ◽  
Robert J. Galiano ◽  
Walter J. Lehmann
Keyword(s):  
Vibrational Spectra ◽  
Force Constants
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