Normal coordinate calculation of N-methylacetamide

1968 ◽  
Vol 33 (3) ◽  
pp. 643-655 ◽  
Author(s):  
J. Jakeš ◽  
B. Schneider
Keyword(s):  
Normal Coordinate ◽  
Normal Coordinate Calculation

Vibrational spectra, assignments and normal coordinate calculation of acrylamide

Talanta ◽  
2001 ◽  
Vol 54 (2) ◽  
pp. 233-241 ◽  
Author(s):  
N Sundaraganesan ◽  
N Puviarasan ◽  
S Mohan
Keyword(s):  
Vibrational Spectra ◽  
Normal Coordinate ◽  
Normal Coordinate Calculation

INFRARED AND RAMAN SPECTRA OF 1-CHLOROPROPYNE AND 1-CHLOROPROPYNE-d3

1955 ◽  
Vol 33 (7) ◽  
pp. 1226-1249 ◽  
Author(s):  
D. W. Davidson ◽  
H. J. Bernstein
Keyword(s):  
Raman Spectra ◽  
Isotope Effects ◽  
Infrared And Raman Spectra ◽  
Coriolis Coupling ◽  
Coupling Coefficients ◽  
Normal Coordinate ◽  
Vapor State ◽  
Complete Assignment ◽  
Stretching Vibration ◽  
Normal Coordinate Calculation

The infrared spectra of 1-chloropropyne and 1-chloropropyne-d3 have been investigated in the vapor state, in solution, and, in part, in the liquid over the spectral region 3 to 35 μ. Intensities of the infrared bands have been measured from the spectra of the solutions. The Raman spectra of the compounds in the liquid state, together with standard intensities and depolarization ratios of the Raman bands, were obtained. A complete assignment, based on a normal-coordinate calculation of the fundamentals, has been made. Coriolis coupling coefficients of three of the perpendicular-type fundamentals of CH3≡CCl were determined and those of the other two shown to be near unity. Two coupling coefficients for CD3C≡CCl were obtained. The potential function and isotope effects on Raman intensity and Raman displacement of the CCl stretching vibration are discussed.

Röntgenographische, elektrische und spektroskopische Untersuchungen an den Palladiumchalkogeniden PdS1-xSex / Roentgenographic, Electrical and Spectroscopic Investigations of the Palladium Chalcogenides PdS1-xSex

1992 ◽  
Vol 47 (3) ◽  
pp. 383-388 ◽  
Author(s):  
G. Kliche ◽  
J. Köhler ◽  
W. Bauhofer
Keyword(s):  
Electrical Transport ◽  
Field Model ◽  
Structure Type ◽  
Mixed Crystals ◽  
Frequency Range ◽  
Normal Coordinate ◽  
Lattice Constants ◽  
Infrared Reflection ◽  
New Phase ◽  
Normal Coordinate Calculation

Silvery reflecting melting cakes of PdS1-xSex (0.0 ≤ x ≤ 1.0) have been prepared by annealing mixtures of Pd, S and Se at 873 K in evacuated quartz tubes. The PdS-type mixed crystals are stable only in the ranges 0.0 ≤ .x ≤ 0.2 and 0.9 ≤ x ≤ 1.0, whereas a new phase appears in the intermediate region. The new phase PdS1-xSex (0.2 < x < 0.9) crystallizes in the space group P42/mbc and Z = 24. Lattice constants are a = 1126.2(7), c = 683.2(7) pm (PdS0.6Se0.4) and a = 1130.8(9), c = 685.4(8) pm (PdS0.4Se0.6). The relationships between the new structure type and the PtS and PdS structure types are discussed.The infrared reflection spectra of polycrystalline samples of PdS were measured between 10 and 300 K in the frequency range from 30 to 400 cm-1. Both phonons and plasmons contribute to the spectra. The temperature dependence of the plasmon contribution shows an unusual behaviour which is explained by the assumption of a phonon assisted hopping conductivity mechanism at low temperatures and a Drude-like transport at high temperatures. The normal mode which may be involved in the hopping process is proposed from a normal coordinate calculation using a three-parameter short range valence force field model. The electrical transport data are in general agreement with the optical ones. The infrared spectra of the mixed crystals PdS1-xSex (0.2 < x ≤ 1) are discussed.

INFRARED INTENSITIES AND BOND MOMENTS IN SULPHUR DIOXIDE

1957 ◽  
Vol 35 (8) ◽  
pp. 954-960 ◽  
Author(s):  
J. E. Mayhood
Keyword(s):  
Dipole Moment ◽  
Charge Distribution ◽  
Sulphur Dioxide ◽  
Normal Coordinate ◽  
Molecular Dipole ◽  
Molecular Dipole Moment ◽  
Equilibrium Charge ◽  
Infrared Intensities ◽  
Normal Coordinate Calculation

New values have been obtained for the intensities of the three fundamentals of sulphur dioxide. They are A1 = 317 ± 8, A2 = 376±20, A3 = 2560 ± 70, in units of 1010 sec.−1 cm.−1 at S.T.P. The normal coordinate calculation gives values for the bond moment derivatives and for the molecular dipole moment which demonstrate that the amount of charge moving in all three vibrations is greater than that inferred from the equilibrium charge distribution. The involvement of unshared electrons is suggested.

Raman Spectra of Gases. XXII. (CH3)3SiCl, (CD3)3SiCl and Some Normal Coordinate Calculations on (CH3)3SiNCO and (CH3)3SiNCS

1979 ◽  
Vol 33 (4) ◽  
pp. 364-371 ◽  
Author(s):  
J. R. Durig ◽  
M. Jalilian
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Force Constants ◽  
Normal Coordinate ◽  
Vibrational Coupling ◽  
Valence Force ◽  
Vibrational Assignments ◽  
Valence Force Field ◽  
Normal Coordinate Calculation

The Raman spectra (0 to 3600 cm−1) of gaseous (CH3)3SiCl and (CD3)3SiCl have been recorded. It was possible to resolve the symmetric and antisymmetric SiC3 deformations. The spectra are discussed in detail and previous vibrational assignments are compared. A normal coordinate calculation has been carried out utilizing a modified simple valence force field. The extent of the vibrational coupling has been determined. It is believed that the main force constants should be transferable to other substituted trimethylsilyl compounds and this transferability is demonstrated by some normal coordinate calculations for trimethylsilylisocyanate and trimethylsilylisothiocyanate.

CRYSTAL RAMAN, INFRARED SPECTRA AND NORMAL COORDINATE CALCULATION OF DIBENZYL DISULPHIDE

1986 ◽  
Vol 2 (03) ◽  
pp. 234-242
Author(s):  
Zhao Wenyun ◽  
◽  
Liang Yingqiu ◽  
Zhang Gang ◽  
Xu Weiqing ◽  
...  
Keyword(s):  
Infrared Spectra ◽  
Normal Coordinate ◽  
Normal Coordinate Calculation

scholarly journals Semiempirical Calculation of the Rotational Barrier and Valence Force Constants in Fluorocarbonylsulfenyl Chloride

1983 ◽  
Vol 38 (1) ◽  
pp. 61-63
Author(s):  
A. H. Jubert ◽  
C. O. Della Védova ◽  
E. L. Varetti ◽  
O. E. Piro ◽  
P. J. Aymonino
Keyword(s):  
Semiempirical Calculation ◽  
Rotational Barrier ◽  
Force Constants ◽  
Cndo Method ◽  
Normal Coordinate ◽  
Valence Force ◽  
Related Compounds ◽  
Normal Coordinate Calculation

Abstract The rotational barrier about the C-S bond in fluorocarbonylsulfenyl chloride [FC(O)SCl] is investigated using the CNDO method. The results confirm the existence of planar eis and trans conformers and the higher stability of the latter, as suggested by previous vibrational results. The valence force constants in FC(O)SCl were also calculated and the values obtained compare favourably with results from a previous normal coordinate calculation and with those of related compounds.

The Infrared and Raman Spectra of Dimethyliodoarsine

1972 ◽  
Vol 50 (16) ◽  
pp. 2691-2696 ◽  
Author(s):  
H. F. Shurvell ◽  
M. R. Gold ◽  
A. R. Norris
Keyword(s):  
Raman Spectra ◽  
Normal Modes ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Laser Raman ◽  
Laser Raman Spectra ◽  
Modes Of Vibration ◽  
Normal Coordinate Calculation

The infrared and laser–Raman spectra of liquid dimethyliodoarsine, (CH3)2AsI, have been recorded. Assignments of the observed frequencies have been made to the 24 normal modes of vibration of the molecule. A normal coordinate calculation has been carried out in support of the assignment.

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