Vol 15 No2

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 CdS_xSe_{1- 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 Palafox^a, G Tardajos^a, J J Kim^b, O F Nielsen^c, Rajive Lodhi^d, V K Rastogi^d
^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.

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

ASIAN JOURNAL OF PHYSICS