scholarly journals Frequencies and Normal Modes of Vibration of Benz[a]anthracene Radical Ions

2005 ◽  
Vol 60 (3) ◽  
pp. 158-164
Author(s):  
Rehab M. Kubba ◽  
Raghida I. Al-ani ◽  
Muthana Shanshal
Keyword(s):  
Radical Cation ◽  
Normal Modes ◽  
Equilibrium Geometry ◽  
Vibration Frequencies ◽  
Radical Ions ◽  
Normal Coordinates ◽  
Bond Alternation ◽  
Out Of Plane ◽  
Modes Of Vibration ◽  
Stretching Vibrations

MINDO/3-FORCES calculations were carried out for the radical ions of benz[a]anthracene. Both ions exhibit Cs symmetry with C-C bond alternation in all four rings. The obtained equilibrium geometry was applied for the calculation of all 3N − 6 vibration frequencies of each ion, and for the analysis of their normal coordinates. The so calculated frequencies of the radical cation were close to the experimental frequencies and those of the ab initio calculations. They fall in the ranges νCHstr. (3034 - 3087 cm−1), νCCstr. (1237 - 1609 cm−1), δCH (1142 - 1216 cm−1). Interesting correlations could be obtained for the frequencies of similar vibrations, e. g. νsymCHstr. >νasymCHstr. Exception is the frequency of vibration of CHα in ring A for the radical cation and the same bond in ring D for the radical anion. The vibration frequencies for the CH bonds depend on the σ -electron densities of the corresponding carbon atoms, i. e. νCH.+str. >νCHstr. >νCH.−str., where σ −ρĊ+ >σ −ρC >σ −ρĊ− . For the C-C stretching vibrations the relation ν(C-C)str. >ν(C-C).−str. >ν(C-C).+str. holds, with the exception of the Cβ -Cβ bond, for which the relation ν(C-C)str. >ν(C-C).+str. >ν(C-C).−str. is found. As for the in-plane and out of-plane deformations, the following general correlations δ (CH) >δ (CH).− >δ (CH).+ and γ (CC) >γ (CC).− >γ (CC).+.

scholarly journals Geometry, and Normal Modes of Vibration (3N-6) for Di and Tetra-Rings Layer (6, 0) Linear (Zigzag) SWCNTs; A DFT Treatment

2019 ◽  
Vol 16 (3(Suppl.)) ◽  
pp. 0726
Author(s):  
Kubba Et al.
Keyword(s):  
Density Functional ◽  
Point Group ◽  
Normal Modes ◽  
Dft Method ◽  
Basis Set ◽  
Single Wall Carbon Nanotubes ◽  
Equilibrium Geometry ◽  
Vibration Frequencies ◽  
Bending Vibrations ◽  
Modes Of Vibration

            Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequencies (symmetric and asymmetric modes) based on the image modes applied by the Gaussian 09 display. The whole relations for the vibration modes were also done including nCH stretching, nC--C stretching, δCH, δring (δC--C--C) deformation in plane of the molecule) and gCH, gring (gC--C--C) deformation out of plane of the molecule. The assignment also included modes of puckering, breathing and clock-anticlockwise bending vibrations.

Geometry, Vibration Frequencies, Normal Coordinates and IR Absorption Intensities of [6]-Radialene

2005 ◽  
Vol 60 (6) ◽  
pp. 419-423 ◽  
Author(s):  
Rehab M. Kubba ◽  
S. H. Rida ◽  
A. H. Hanoon
Keyword(s):  
Chair Conformation ◽  
Equilibrium Geometry ◽  
Ir Absorption ◽  
Vibration Frequencies ◽  
Mo Calculations ◽  
Chair Form ◽  
Normal Coordinates ◽  
Pm3 Method ◽  
Planar Form

SCF-MO calculations, using the MINDO/3-FORCES method, are reported for the equilibrium geometry, vibration frequencies and IR absorption intensities of 6-radialene, considering the planar and chair form. The chair conformation is found to be more stable. The C=C stretching frequencies of the chair form are found to be higher than those of the planar ones. The =CH2 bending frequencies of the planar form are higher than those of the chair form. Also the PM3 method was used for the calculation of the vibration frequencies. Its results are compared with those of the MINDO/3- FORCES method.

scholarly journals Preparation and the Microwave and Infrared Spectra of Vinyl Ketene

1979 ◽  
Vol 34 (11) ◽  
pp. 1269-1274 ◽  
Author(s):  
Erik Bjarnov
Keyword(s):  
Dipole Moment ◽  
Gas Phase ◽  
Infrared Spectra ◽  
Room Temperature ◽  
Normal Modes ◽  
Spectroscopic Constants ◽  
Electrical Dipole ◽  
Electrical Dipole Moment ◽  
Vacuum Pyrolysis ◽  
Modes Of Vibration

Vinyl ketene (1,3-butadiene-1-one) has been synthesized by vacuum pyrolysis of 3-butenoic 2-butenoic anhydride. The microwave and infrared spectra of vinyl ketene in the gas phase at room temperature have been studied. The trans-rotamer has been identified, and the spectroscopic constants were found to be Ã= 39571(48) MHz, B̃ = 2392.9252(28) MHz, C̃ = 2256.0089(28) MHz, ⊿j = 0.414(31) kHz, and ⊿JK = - 34.694(92) kHz. The electrical dipole moment was found to be 0.987(23) D with μa = 0.865(14) D and μb = 0.475(41) D. A tentative assignment has been made for 17 of the 21 normal modes of vibration

Normal modes of vibration of a model peptide adopting the C7 C5 structure

2009 ◽  
Vol 24 (6) ◽  
pp. 543-552 ◽  
Author(s):  
P. LAGANT ◽  
G. VERGOTEN ◽  
G. FLEURY ◽  
M.H. LOUCHEUX-LEFEBVRE
Keyword(s):  
Normal Modes ◽  
Model Peptide ◽  
Modes Of Vibration

Vibration of Rectangular Plates by the Ritz Method

1950 ◽  
Vol 17 (4) ◽  
pp. 448-453 ◽  
Author(s):  
Dana Young
Keyword(s):  
Ritz Method ◽  
Normal Modes ◽  
Approximate Solutions ◽  
The Other ◽  
Rectangular Plates ◽  
Elastic Plates ◽  
Modes Of Vibration ◽  
Ritz’S Method ◽  
Square Plate ◽  
Set Up

Abstract Ritz’s method is one of several possible procedures for obtaining approximate solutions for the frequencies and modes of vibration of thin elastic plates. The accuracy of the results and the practicability of the computations depend to a great extent upon the set of functions that is chosen to represent the plate deflection. In this investigation, use is made of the functions which define the normal modes of vibration of a uniform beam. Tables of values of these functions have been computed as well as values of different integrals of the functions and their derivatives. With the aid of these data, the necessary equations can be set up and solved with reasonable effort. Solutions are obtained for three specific plate problems, namely, (a) square plate clamped at all four edges, (b) square plate clamped along two adjacent edges and free along the other two edges, and (c) square plate clamped along one edge and free along the other three edges.

Localization of Vibration in Disordered Multi-Span Beams With Damping

1993 ◽  
Author(s):  
Djamel Bouzit ◽  
Christophe Pierre
Keyword(s):  
Weak Coupling ◽  
Normal Modes ◽  
Structural Damping ◽  
Coupling Case ◽  
Effects Of Disorder ◽  
Transfer Matrix Approach ◽  
Modes Of Vibration ◽  
Comparable Magnitude ◽  
Localization Of Vibration ◽  
Statistical Perturbation

Abstract The combined effects of disorder and structural damping on the dynamics of a multi-span beam with slight randomness in the spacing between supports are investigated. A wave transfer matrix approach is chosen to calculate the free and forced harmonic responses of this nearly periodic structure. It is shown that both harmonic waves and normal modes of vibration that extend throughout the ordered, undamped beam become spatially attenuated if either small damping or small disorder is present in the system. The physical mechanism which causes this attenuation, however, is one of energy dissipation in the case of damping but one of energy confinement in the case of disorder. The corresponding rates of spatial exponential decay are estimated by applying statistical perturbation methods. It is found that the effects of damping and disorder simply superpose for a multi-span beam with strong interspan coupling, but interact less trivially in the weak coupling case. Furthermore, the effect of disorder is found to be small relative to that of damping in the case of strong interspan coupling, but of comparable magnitude for weak coupling between spans. The adequacy of the statistical analysis to predict accurately localization in finite disordered beams with boundary conditions is also examined.

Radikalionen, 61 [1, 2]Dialkylamino-substituierte Acetylene und Allene:Ionisation, Oxidation und AlCl3-katalysierte Wasserstoffübertragung / Radical Ions, 61 [1, 2]Dialkylamino-substituted Acetylenes and Allenes:Ionisation, Oxidation and AlCl3-Catalyzed Hydrogen Transfer

1984 ◽  
Vol 39 (6) ◽  
pp. 763-770 ◽  
Author(s):  
Hans Bock ◽  
Wolfgang Kaim ◽  
Mitsuo Kira ◽  
Louis Réné ◽  
Heinz-Günther Viehe
Keyword(s):  
Radical Cation ◽  
Hydrogen Transfer ◽  
Radical Cations ◽  
Esr Spectra ◽  
Ionization Potentials ◽  
Radical Ions ◽  
Substituted Acetylenes

AbstractThe photoelectron (PE) spectra of bis(dialkylamino) acetylenes R2N-C≡C-NR2 and of tetrakis(dialkylamino) allenes (R2N)2C=C=C(NR2)2 with R = CH3, C2H5 exhibit characteristic ionization patterns which are assigned to π radical cation states of the two molecular halves twisted against each other. The low first ionization potentials between 7.0 eV and 7.7 eV stimu­lated attempts to oxidize using AlCl3 in H2CCl2 or D2CCl2. The hyperfine structured ESR spectra observed can be unequivocally assigned to the ethylene radical cations R2N-HC=CH -NR2˙⊕ which are formed from the obviously non-persistent species R2N-C≡C-NR2˙⊕ via a hydrogen transfer. During the oxidation of the dialkylamino-substituted allenes no paramagnetic intermedi­ates could be detected, presumably due to a rapid dimerisation of the allene radical cation (R2N)2C=C=C(NR2)2˙⊕.

scholarly journals Normal modes of a "cylindrical valley" of alluvium

1989 ◽  
Vol 22 (2) ◽  
pp. 76-80 ◽  
Author(s):  
W. R. Stephenson
Keyword(s):  
Shear Modulus ◽  
Structural Damage ◽  
Travelling Waves ◽  
Soft Soil ◽  
Normal Modes ◽  
Modes Of Vibration ◽  
Rigid Material ◽  
Cylindrical Volume ◽  
High Bulk ◽  
Low Shear

Some normal modes of vibration are deduced for a cylindrical volume of high bulk modulus, low shear modulus material, embedded in an infinite half space of rigid material. The manner in which they may be excited by travelling waves in the rigid material is examined. The relevance of such processes is discussed with regard to the enhancement of structural damage on soft soil during an earthquake.

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