ASIAN JOURNAL OF PHYSICS

Asian Journal of Physics                                                                                                       Vol. 22, No. 3 (2013) 313-318

Vibrational spectroscopic analysis of ciprofloxacin by density functional method

 

K Rajalakshmi^a*, S Gunasekaran^b and S Kumaresan^c

^aDepartment of Physics, Sri Chandrasekharendra Saraswathi Viswa Maha Vidhyalaya, Enathur, Kanchipuram-631 561, India

^bPG & Research Department of Physics, Pachaiyappa’s College, Chennai-600 030, India

^cPG & Research Department of Physics, Arignar Anna Government Arts College, Cheyyar-604 407, India

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Dedicated to Professor KPR Nair

Ciprofloxacin is a second-generation fluoroquinolone antibiotic drug widely used for the clinical treatment of several systematic infections. The FT-IR spectrum of ciprofloxacin has been recorded and analysed. The equilibrium geometry and harmonic frequencies of the title molecule is investigated with the help of ab initio and density functional theory (DFT) method using B3LYP level employing 6-31 G (d, p) basis set. The molecular structure has been confirmed by assigning the fundamental modes of vibration using normal coordinate analysis. The anharmonicity in the real system is compared with the calculated values with proper scaling factor. The difference between the observed and scaled wavenumber values is very small. The molecular HOMO-LUMO composition, their respective energy gaps has also been drawn to explain the activity of Ciprofloxacin. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. © Anita Publications. All rights are reserved.

Keywords: Density functional theory, Ciprofloxacin. FT-IR, HOMO-LUMO.

Total Refs: 12

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Asian Journal of Physics                                                                                                       Vol. 22, No. 3 (2013) 319-324

 

Synthesis and spectroscopic study of single crystal L-Leucinium squarate hemihydrate

Meera J Nath^a,b, S D D Roy^a and I Hubert Joe^b*

^aDepartment of Physics, Nesamony Memorial Christian College, Marthandam-629 165, Tamilnadu, India

^bCentre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram-695 015, Kerala, India

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Dedicated to Professor KPR Nair

Single crystals of L-Leucinium Squarate hemihydrate were grown from aqueous solution by slow evaporation technique. The grown crystals have been subjected to single crystal X- ray diffraction analysis which reveals that the crystal belongs to monoclinic system with space group P21. Optical behavior of the crystal was investigated using UV–Vis- NIR spectroscopy The optical absorption study reveals the transparency of the crystal in the entire visible region. The optical band gap is found to be 2.93 eV. The FT-IR, FT-Raman spectra of the grown crystals were recorded and analyzed.

Total Refs : 20

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Asian Journal of Physics                                                                                                       Vol. 22, No. 3 (2013) 325-330

 

Generation, detection and applications of THz radiation

A K Gupta*, Ajay Mishra and Nimish Dixit

Photonics Design Center, Instruments Research & Development Establishment, Dehradun-201 008, India

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Dedicated to Professor KPR Nair

In this paper, we have discussed the generation of THz radiation. We briefly discuss the different methods and suitable materials available for THz generation. Beside generation, THz detection techniques and its applications are described in brief. Our recent simulation studies on the use of PPLN for generating THz radiation through the process of difference frequency generation (DFG)/terahertz parametric generation (TPG) are also discussed in this paper.

Total Refs : 30

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Asian Journal of Physics                                                                                                       Vol. 22, No. 3 (2013) 331-334

Synthesis and characterization of ZnS thin films from polymer solutions by spin coating method

C Sabitha^a and I Hubert Joe^a*

^aCentre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram-695015, Kerala, India

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Dedicated to Professor KPR Nair

ZnS thin films were prepared from an aqueous solution containing zinc sulfate and poly methyl methacrylate tetrehedrafuran and dimethyl formamide as solvents by spin coating method. The films were characterized by scanning electron microscopy and X-ray diffraction technique. The SEM morphologies of the films revealed that the films were formed by the aggregation of clusters of ZnS. XRD analysis indicate d that the films have cubic structure. The average size of the particle is about 35nm and thickness of the film was found to be 200nm.

Total refs : 23

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