The Conformation and Vibrational Spectra of 1-Cyano-3-Butyne

1980 ◽  
Vol 35 (5) ◽  
pp. 537-548 ◽  
Author(s):  
P. Klaeboe ◽  
M. Moneeb ◽  
E. Törneng ◽  
H. Hopf ◽  
I. Böhm ◽  
...  
Keyword(s):  
High Pressure ◽  
Infrared Spectra ◽  
Amorphous Solid ◽  
The Other ◽  
Crystalline Solid ◽  
Crystalline Solids ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
The Mean ◽  
Liquid States

Abstract The infrared spectra of 1-cyano-3-butyne were recorded in the region 4000-50 cm-1 in the vapour and liquid states, as an amorphous and as two different crystalline solids at 90 K. In addition the compound was studied as a high pressure crystalline solid at ambient temperature. Raman spectra of the liquid, including polarization measurements, and of the amorphous and the two crystalline solids at 90 K, were obtained. The spectra revealed the existence of two conformers, anti (Cs) and gauche (C1 symmetry) in the vapour, liquid and in the amorphous solid. When annealed to ca. 140 K a metastable crystal containing one conformer (probably the gauche) was formed, when annealed to ca. 190 K a stable crystal was obtained having the other conformer (probably the anti). The latter conformer was present in the high pressure crystal. Very accurate spectral data for each conformer were collected from the two crystalline solids, making complete assignments for the anti and gauche conformers feasible. The assignments were checked by a normal coordinate analysis. A simple diagonal force field was derived in which the same force constants were employed for the anti and gauche conformers. The mean amplitudes of vibration were calculated for both conformers.

Magmatic evolution of the Gaussberg lamproite (Antarctica): volatile content and glass composition

2004 ◽  
Vol 68 (1) ◽  
pp. 83-100 ◽  
Author(s):  
E. Salvioli-Mariani ◽  
L. Toscani ◽  
D. Bersani
Keyword(s):  
High Pressure ◽  
Infrared Spectra ◽  
Melt Inclusions ◽  
Glass Composition ◽  
Relative Increase ◽  
The Other ◽  
Residual Liquid ◽  
Volatile Content ◽  
Magmatic Evolution ◽  
Ultrapotassic Rock

AbstractThe lamproite of Gaussberg is an ultrapotassic rock where leucite, olivine and clinopyroxene microphenocrysts occur in a glass-rich groundmass, containing microliths of leucite, clinopyroxene, apatite, phlogopite and rare K-richterite.Abundant silicate melt inclusions occur in olivine, leucite and, rarely, in clinopyroxene microphenocrysts. Raman investigations on melt inclusions showed the presence of pure CO2 in the shrinkage bubbles. On the other hand, the glass of the groundmass is CO2-poor and contains up to 0.70 wt.% of dissolved H2O, as estimated by infrared spectra. It is inferred that CO2 was released at every stage of evolution of the lamproite magma (CO2-rich shrinkage bubbles), whereas H2O was retained for longer in the liquid. At Gaussberg, CO2 seems to have a major role at relatively high pressure where it favoured the crystallization of H2O-poor microphenocrysts; the uprise of the magma to the surface decreased the solubility of CO2 and caused a relative increase in water activity. As a consequence, phlogopite and K-richterite appeared in the groundmass.The glass composition of both the groundmass and melt inclusions suggests different evolutions for the residual liquids of the investigated samples. Sample G886 shows the typical evolution of a lamproite magma, where the residual liquid evolves toward peralkaline and Na-rich composition and crystallizes K-richterite in the latest stage. Sample G895 derives from mixing/mingling of different batches of magma; effectively glasses from melt inclusions in leucite and clinopyroxene are more alkaline than those found in early crystallized olivine. Leucite and clinopyroxene crystallized early from a relatively more alkaline batch of lamproite magma and, successively, a less alkaline, olivinebearing magma batch assimilated them during its rise to the surface.

Schwingungsberechnungen der Species Ti2Cl102− , Ti2Cl9− und TiCl5− / Molecular Vibration Analysis of Ti2Cl102− , Ti2Cl9− and TiCl5−

1979 ◽  
Vol 34 (3) ◽  
pp. 362-368 ◽  
Author(s):  
A. F. Demiray ◽  
W. Brockner ◽  
B. N. Cyvin ◽  
S. J. Cyvin
Keyword(s):  
Potential Energy ◽  
Matrix Method ◽  
Vibration Analysis ◽  
Molecular Model ◽  
Molecular Vibration ◽  
Normal Coordinate ◽  
Energy Distributions ◽  
Mean Amplitudes Of Vibration ◽  
Symmetry Coordinates ◽  
The Mean

AbstractNormal coordinate analyses of the chlorotitanate ions Ti2Cl102−Ti2Cl9− - and TiCl5− have been carried out following Wilson's FG matrix method. The final force constants are given in terms of symmetry coordinates, which are thoroughly specified for a Ti2Cl9− molecular model. Assignments of the vibrational frequencies of the title compounds are proposed, and the corresponding potential energy distributions are given. The final force fields were used to calculate the mean amplitudes of vibration, of which those of TiCl5− and selected values of Ti2Cl102− andTi2Cl9− are reported.

Molecular Vibrations of Gallium Trichloride Monomer with Application of the Keating Bending

1985 ◽  
Vol 40 (7) ◽  
pp. 714-718 ◽  
Author(s):  
B. N. Cyvin ◽  
S. J. Cyvin ◽  
G. Diaz ◽  
T. Mogstad ◽  
E. Rytter
Keyword(s):  
Force Field ◽  
Field Approximation ◽  
Normal Coordinate ◽  
Frequency Shifts ◽  
Mean Amplitudes Of Vibration ◽  
Central Force Field ◽  
Valence Force Field ◽  
New Type ◽  
The Mean ◽  
Gallium Trichloride

The vibrational spectra and previous normal coordinate analyses of GaCl3 are reviewed. The valence force field (VFF), Keating force field (KFF) and central force field (CFF) are investigated, taking into account isotopic frequency shifts and the mass influence on Coriolis constants. It seems that KFF is an appropriate force field approximation. In its definition a new type of internal coordinates, the Keating's bending, is invoked. A final force Field is tentatively determined and used to calculate the mean amplitudes of vibration.

Vibrational Spectra of Bis-(Monothioacetylacetonato) Ni(II)

1969 ◽  
Vol 23 (3) ◽  
pp. 224-229 ◽  
Author(s):  
Umesh Agarwala ◽  
P. Bhaskara Rao
Keyword(s):  
Infrared Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
The Other ◽  
Methyl Groups ◽  
Vibrational Modes ◽  
Normal Coordinate ◽  
Conjugated Systems

The infrared spectra of substituted acetylacetonates have been discussed in the light of normal coordinate analysis of bis-(monothioacetylacetonato) Ni(II) assuming methyl groups as point masses. The Urey-Bradley potential constants evaluated are found to be quite close to those of analogous systems studied earlier. The calculations show that each of the fundamental bands results from vibrational modes involving appreciable contributions from a number of bonds. The single major contribution from the stretching of C = S has been found in the 723 cm−1 band. This is in agreement with the other conjugated systems, like thioamides, studied earlier.

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.

The Infrared and Raman Spectra and Vibrational Assignment of t-Butyl Bromide-h9 and -d9

1973 ◽  
Vol 51 (20) ◽  
pp. 3344-3353 ◽  
Author(s):  
John E. Bertie ◽  
Sham Sunder
Keyword(s):  
Thermodynamic Properties ◽  
Raman Spectra ◽  
Infrared Spectra ◽  
Average Error ◽  
Infrared And Raman Spectra ◽  
Vibrational Assignment ◽  
Normal Coordinate ◽  
Butyl Bromide ◽  
Fundamental Frequencies ◽  
Liquid States

The infrared spectra between 4000 and 10 cm−1 of t-butyl bromide-h9 and -d9 in the gas and liquid states, and the Raman spectra between 3500 and 10 cm−1 of the liquids under parallel and perpendicular polarizations, have been recordeds and assigned. The compatibility of the assignments for the light and heavy molecules has been checked by normal coordinate calculations, in which 14 valence force constants have reproduced 40 fundamental frequencies with an average error of 1.5%. The calculated thermodynamic properties of both molecules are presented for temperatures between 50 and 500 °K.

Schwingungsberechnungen der käfigstrukturierten Molekülionen P73-, AS73- und Sb73-

1986 ◽  
Vol 41 (3) ◽  
pp. 549-552 ◽  
Author(s):  
B. N. Cyvin ◽  
S. J. Cyvin ◽  
M. Somer ◽  
W. Brockner
Keyword(s):  
Force Field ◽  
Coupling Constants ◽  
Potential Energy Distribution ◽  
Coriolis Coupling ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
First Order ◽  
The Mean ◽  
Title Molecule ◽  
Initial Force

Normal coordinate analyses for the cage-like molecule ions P73-, As73- and Sb73- with C3 symmetry were performed, based on a very simple initial force field with three numerical parameters transferred from P4S3. FIR frequencies of Sb73- have been recorded. The force field was refined by adjusting the symmetry force constants to fit the observed frequencies. The final force fields were used to calculate the potential energy distribution terms (PED), the mean amplitudes of vibration and the first-order Coriolis coupling constants for the title molecule ions.

Schwingungsberechnungen der käfigstrukturierten Moleküle P4Se3 , AS4S3, As4Se3 und PAs3S3 / Molecular Vibration Analysis of the cage-like Molecules P4Pe3, As4S3, As4Se3 and PAs3S3

1981 ◽  
Vol 36 (8) ◽  
pp. 846-849 ◽  
Author(s):  
W. Brockner ◽  
M. Somer ◽  
B. N. Cyvin ◽  
S. J. Cyvin
Keyword(s):  
Force Field ◽  
Coupling Constants ◽  
Molecular Vibration ◽  
Coriolis Coupling ◽  
Normal Coordinate ◽  
Cage Structure ◽  
Mean Amplitudes Of Vibration ◽  
The Mean ◽  
Initial Force ◽  
Thermodynamical Functions

AbstractnThe P4Se3, As4S3, As4Se3 and PAs3S3 molecules are supposed to have a cage-structure of the C3V symmetry. Normal coordinate analyses for these molecules were performed, based on a very simple initial force field transferred from P4S3. The force field was refined by adjusting the symmetry force constants to fit exactly observed frequencies. The force fields were used to calculate the mean amplitudes of vibration and Coriolis coupling constants. The standard thermodynamical functions from spectroscopic data are also given.

Normal coordinate analysis of cyanoacetylene

1968 ◽  
Vol 21 (3) ◽  
pp. 575 ◽  
Author(s):  
K Ramaswamy ◽  
K Srinivasan
Keyword(s):  
Potential Energy ◽  
Force Fields ◽  
Pair Bond ◽  
Normal Coordinate Analysis ◽  
Characteristic Set ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
Bond Pair ◽  
The Mean ◽  
Energy Constants

The potential energy constants of cyanoacetylene were obtained by the method of characteristic set. The values of the various bond pair-bond pair interactions were determined without any assumptions regarding force fields. The mean amplitudes of vibration for the various characteristic bonds were calculated by Cyvin's method. The results are explained on the basis of the presence of conjugated structures for cyanocetylene.

Condensed Aromatics. Part V

1979 ◽  
Vol 34 (12) ◽  
pp. 1512-1517 ◽  
Author(s):  
S. J. Cyvin ◽  
J. Brunvoll ◽  
B. N. Cyvin ◽  
V. S. Mastryukov
Keyword(s):  
Vibrational Frequencies ◽  
Normal Coordinate Analysis ◽  
Molecular Vibrations ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
Characteristic Values ◽  
The Mean ◽  
Parameter Approximation

Abstract The five-parameter approximation is applied to a normal coordinate analysis of the in-plane molecular vibrations of naphthacene. Vibrational frequencies and mean amplitudes of vibration are reported. The mean amplitudes of vibration for the nonbonded CC distances are studied in particular on the basis of data for benzene, naphthalene, anthracene, pyrene, coronene and naphthacene. The distance types are classified, and characteristic values for the mean amplitudes of the corresponding distances in different molecules are detected.

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