Temperature‐dependent molecular dynamics of liquid carbon disulphide: Polarization‐selected impulsive stimulated light‐scattering data and Kubo line shape analysis

1991 ◽  
Vol 94 (2) ◽  
pp. 859-867 ◽  
Author(s):  
S. Ruhman ◽  
Keith A. Nelson
Keyword(s):  
Molecular Dynamics ◽  
Light Scattering ◽  
Shape Analysis ◽  
Line Shape ◽  
Carbon Disulphide ◽  
Scattering Data ◽  
Temperature Dependent ◽  
Liquid Carbon ◽  
Line Shape Analysis

scholarly journals Resonance Raman and Optical Dephasing Study of Hitci

1999 ◽  
Vol 19 (1-4) ◽  
pp. 41-44
Author(s):  
A. Kummrow ◽  
S. H. Ashworth ◽  
K. Lenz
Keyword(s):  
Light Scattering ◽  
Shape Analysis ◽  
Line Shape ◽  
Resonance Raman ◽  
Sapphire Laser ◽  
Line Broadening ◽  
Line Shape Analysis ◽  
Fluorescence Line ◽  
Resonance Raman Spectra ◽  
Optical Dephasing

Line shape analysis based on resonance Raman spectra of HITCI is used to determine the details of the vibrational part of the line broadening function. Forced Light Scattering with 20 fs pulses from a Ti: sapphire laser measured optical dephasing probing with an Ar+ laser. The observed response is well described by the line broadening function derived from the fluorescence line shape.

Dynamic stereochemistry of 2,3,12,13-tetrathia- and -tetraselena[4,4]metacyclophanes

1983 ◽  
Vol 61 (7) ◽  
pp. 1598-1602 ◽  
Author(s):  
Keith R. Dixon ◽  
Reginald H. Mitchell
Keyword(s):  
Low Temperature ◽  
Shape Analysis ◽  
Line Shape ◽  
Thermodynamic Data ◽  
Nmr Spectra ◽  
Temperature Limit ◽  
Temperature Dependent ◽  
H Nmr ◽  
Line Shape Analysis ◽  
Dynamic Stereochemistry

2,3,12,13-Tetrathia- and –tetraselena[4,4]metacyclophanes exhibit temperature dependent 1H nmr spectra in which the methylene resonances change from AB spectra in the low temperature limit to singlets at higher temperatures. Coalescence temperatures are 256 and 208 K, respectively, and a complete line-shape analysis yields [Formula: see text] and [Formula: see text]. The spectra and thermodynamic data are interpreted in terms of a mechanism involving interconversion of syn conformers with little or no involvement of the anti conformers previously assumed to dominate in this type of molecule.

Determination of the Accurate Values of the Rate Constant and Thermodynamic Parameters for the Rotation About the C(sp2)-C(aryl) Bond; Adamantan-1-yl 3-Bromo-2,4,6-trimethylphenyl Ketone

1998 ◽  
Vol 63 (7) ◽  
pp. 955-966
Author(s):  
Eva Přibylová ◽  
Miroslav Holík
Keyword(s):  
Thermodynamic Parameters ◽  
Shape Analysis ◽  
Rate Constants ◽  
Line Shape ◽  
Microsoft Excel ◽  
Hindered Rotation ◽  
H Nmr ◽  
Line Shape Analysis ◽  
Coalescence Temperature

Four programs for the 1H NMR line shape analysis: two commercial - Winkubo (Bruker) and DNMR5 (QCPE 165) and two written in our laboratory - Newton (in Microsoft Excel) and Simtex (in Matlab) have been tested in order to get highly accurate rate constants of the hindered rotation about a single bond. For this purpose four testing criteria were used, two of them were also developed by us. As supplementary determinations the rate constants obtained for the coalescence temperature and for the thermal racemization of chromatographically separated enantiomers were used which fitted well the temperature dependence of the rate constants determined by the line shape analysis. As a test compound adamantan-1-yl 3-bromo-2,4,6-trimethylphenyl ketone was prepared and studied. It was shown that supermodified simplex method used in our algorithm (Simtex), though time consuming, gives the most accurate values of the rate constants and consequently the calculated thermodynamic parameters Ea, ∆H≠, and ∆S≠ lay in relatively narrow confidence intervals.

Cope rearrangement of 9-methylenebarbaralane. Complete line shape analysis

1973 ◽  
Vol 38 (6) ◽  
pp. 1210-1215 ◽  
Author(s):  
Linda G. Greifenstein ◽  
Joseph B. Lambert ◽  
Michael J. Broadhurst ◽  
Leo A. Paquette
Keyword(s):  
Shape Analysis ◽  
Line Shape ◽  
Cope Rearrangement ◽  
Line Shape Analysis
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