An International Research Journal

AJP

SSN : 0971 - 3093

Vol  15, No 2, April-June, 2006

Vol 15 No 2, 2006


Density functional and ab initio studies of geometry, electronic structure and vibrational spectra of novel germicides

4H-imidazoline-4-one derivatives

Xuan Cai, Feifei Cao, Ioana Pavel, Wei Li, Young Ye, Limin Hu, Hansheng Xu, and Jiming Hu                                                                                          131


On the conformation and stability of pharmaceutical protein formulations by complementary spin label and Fourier deconvolution techniques

Simona Cavalu                                                                                                                                                                                                                        141


Concentration dependent Surface-enhanced Raman scattering of molecules adsorbed on colloidal silver particles: A brief overview

Manash Ghosh and Joydeep Chowdhury                                                                                                                                                                               149


Silver film deposited on colloidal crystals template as high sensitivity SERS substrate 

Cosmin A Farcau and Simion Astilean                                                                                                                                                                                   159


Molecular dynamics and interface interactions in LC-clay suspensions by dielectric spectroscopy and FT-IR analysis

I Chashechnikova, T Gavrilko, G Puchkovska, Ye Shaydyuk, N Lebovka, V Moraru, A Hauser and H Kresse                                                                    167


Mode selective probing of ground state vibrational dynamics in a hydrogen-bonded binary mixture by

polarization-sensitive femtosecond time- resolved multiplex CARS

S Gräfe, N Tarcea, V Engel and S Schlücker                                                                                                                                                                          179


Application of Raman microscopy to the study of prehistoric rock paintings

Antonio Hernanz, Jose M Gavira and Juan F Ruiz-López                                                                                                                                                      187


Raman scattering determination of size distribution of CdSxSe1- x nanoparticles embedded in glass matrix

M Ivanda, A M Tonejc, I Djerdj, M Montagna, M Ferrari, G Righini, S Berneschi, Z Crnjak Orel and M Schmitt                                                               195


Synthesis and morpho-structural investigations of titania-collagen aerogels based biocomposites

L Baia, V Trandafir, V Danciu, M Baia, V Cosoveanu and J Popp                                                                                                                                          201


Raman study of potassium borate glasses

D Maniu, T Iliescu, I Ardelean and S Astilean                                                                                                                                                                         209


Surface-enhanced and Raman spectroscopy of carbon nanotubes obtained by CCVD method

M Baia, D Lupu and A R Biris                                                                                                                                                                                                  215       


Effect of polymer processing on the degradation of 45S5 bioglass® /poly(lactic acid-co-glycolic acid) composite scaffolds for tissue engineering

Ioan Notingher, Jonny J Blaker, Veronique Maquet, Larry L Hench and Aldo R Boccaccini  


Microchip lasers with intracavity Raman conversion-a new type of compact    solid-state laser sources for spectroscopic applications

V A Orlovich, A A Demidovich, A S Grabtchikov, V A Lisinetskii, V N Burakevich, P A Apanasevich and M B Danailov                                                     231    


IR Spectra Applications of vibrational spectroscopy to biomaterials

A Tinti, P Taddei, R Simoni and C fagnano                                                                                                                                                                               267


Environment changes around the cations of yttrium aluminosilicate glasses doped with gadolinium

V simon, D Eniu, R Grecu and S Simon                                                                                                                                                                                     247


DFT calculation of structure and vibrational spectrum of 1-methylisonicotinic acid chloride

Miroslaw Szafran, Jacek Koput and Zofia Dega-Szafran


IR multiphoton absorption spectra of some Freon molecules used in 13C isotope separation

A Bende and V Tosa                                                                                                                                                                                                                   275


Device for microcapsule sizing by elastic light scattering

N Tarcea, O Sbanski, G Röβbling and J Popp

 

Predicting wavenumbers of vibrational spectra, its use in spectroscopy

M A Palafox,  G Tardajos, JJ Kim, O F Neilson, Rajiv Lodhi and V K Rastogi                                                                                                                       281


For the wavenumber calculations, many Quantum Chemical methods are available today, implemented in a large variety of programme packages. The present communication gives a briefresume of the results obtained for some compounds of medium size, and the accuracy reached with them. It is concluded that the basis set has little influence, but the 6-31G and 6-31G” have the most adequate cost-effective relationship.

Cited by 3

 

Theoretical and spectroscopic studies of 3,5-pyrazoledicarboxylic acid and its new La(III) complex

Irena Kostova, Niculina Peica, Rajiv Lodhi and V K Rastogi                                                                                                                                                   287


Asian Journal of Physics                                                                                                        Vol. 15, No 2 (2006) 281-285


Predicting wavenumbers of vibrational spectra, its use in spectroscopy


M A Palafoxa, G Tardajosa, J J Kimb, O F Nielsenc, Rajive Lodhid, V K Rastogid
aDepartamento de Quimica-Fisica I, Facultad de Ciencias Ouimicas,Universidad Coinplutense. Madrid-28040, Spain

bDepartment of Physics. Korea Advanced Institute of Science and Technology, 373-1, Guseong-dong, Yuseong-gu,Daejon.305-701, Republic of Korea.

cChemical Institute. University of Copenhagen. 5- Universitetsparken, DK-2100,Copenhagen, Denmark.
dPhysics Department, CCS University, Meerut-250004. India

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For the wavenumber calculations, many Quantum Chemical methods are available today, implemented in a large variety of programme packages. The present communication gives a brief resume of the results obtained for some compounds of medium size, and the accuracy reached with them. It is concluded that the basis set has little influence, but the 6-31G* and 6-310** have the most adequate cost-effective relationship. © Anita Publication All right reserved.

Predicting wavenumbers of vibrational spectra, its use in spectroscopy.pdf
M A Palafox, G Tardajos, J J Kim, O F Nielsen, Rajive Lodhi, V K Rastogi

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Asian Journal of Physics                                                                                                        Vol. 15, No. 2 (2006)287-296


Theoretical and spectroscopic studies of 3,5-pyrazoledicarboxylic acid and its new La(III) complex


Irena Kostova1, Niculina Peica2, Rajive Lodhi3 and V K Rastogi3

1Department of Chemistry, Faculty of Pharmacy, Medical University, 2 Dunav St., Sofia 1000, Bulgaria
2Institui fur Physikalische Chemie, Universitat Wurzburg,Am Hubland, 97074 Wiirzburg, Germany
3Department of Physics, CCS University, Meerut- 250 004, India

(Dedicated to Professor Wolfgang Kiefer on the occasion of his 65th birthday)

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The complex of lanthanum (III) was synthesized by reaction of the respective inorganic salt with 3,5-pyrazoledicarboxylic acid in amounts equal to metal: ligand molar ratio of 1:2. The composition and the structure of the final complex was determined by means of spectral and elemental analyses. Significant differences in the IR and Raman spectra of the complex were observed as compared to the spectra of the ligand. The comparative vibrational analysis of the free ligand and its La(III) complex gave evidence that 3,5-pyrazoledicarboxylic acid bounds the La(III) through the deprotonated carboxylic oxygens. The DFT calculated geometries, harmonic vibrational modes and Raman scattering activities for the ligand were in good agreement with the experimental data, a complete vibrational assignment being proposed. The experimental IR and Raman bands of the ligand were assigned to normal modes on the basis of DFT calculations. The effect of the intramolecular H-bonds in the ligand on vibrational mode positions was also discussed. The characteristic IR and Raman bands of 3,5-pyrazoledicarboxylic acid and its lanthanum complex were specified and discussed. © Anita Publications. All rights reserved.

Total Refs : 68

Theoretical and spectroscopic studies of 3,5-pyrazoledicarboxylic acid and its new La(III) complex.pdf
Irena Kostova, Niculina Peica, Rajive Lodhi and V K Rastogi

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© ANITA PUBLICATIONS

All rights reserved