Výsledky vyhledávání - "S. Ilakiamani"

Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3,4-dimethylbenzaldehyde

Autor: B. Dominic Joshua, S. Ilakiamani, N. Sundaraganesan

Publikováno v: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 68:680-687

The FT-IR and FT-Raman spectra of 3,4-dimethylbenzaldehyde (3,4-DMB) has been recorded in the region 4000–400 and 3500–100 cm−1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of 3,4-DMB were obtained by

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4cabce3af6dbffab9c6dda2c89f4fec
https://doi.org/10.1016/j.saa.2006.12.046

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Comparison of experimental and ab initio HF and DFT vibrational spectra of benzimidazole

Autor: N. Sundaraganesan, P. Subramani, B. Dominic Joshua, S. Ilakiamani

Publikováno v: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 67:628-635

In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of benzimidazole. The laser Raman and Fourier transform infrared spectra of benzimidazole were recorded in the solid phase. The equilibr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7155f01befaf8444a07f9fc2421505a6
https://doi.org/10.1016/j.saa.2006.08.020

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Density functional study on the molecular structure, infrared and Raman spectra, and vibrational assignment for 4-thiocarbamoylpyridine

Autor: Kuppukkannu Ramalingam, Rafał Wysokiński, N. Sundaraganesan, S. Ilakiamani, Danuta Michalska, Dariusz C. Bieńko

Publikováno v: Journal of Molecular Structure. 791:70-76

Thiocarbamoylpyridine is the parent compound of ethionamide. It is an important and efficacious drug in the treatment of multidrug-resistant tuberculosis. The molecular structure, natural atomic charges, vibrational frequencies, infrared and Raman in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fb43db7a58b8b98dfa382a28ca91d117
https://doi.org/10.1016/j.molstruc.2005.12.044

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FTIR, FT-Raman spectra and ab initio DFT vibrational analysis of 2-amino-5-chloropyridine

Autor: B. Anand, N. Sundaraganesan, B. Dominic Joshua, S. Ilakiamani, H. Saleem

Publikováno v: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 64:586-594

The FTIR and FT-Raman spectra of 2-amino-5-chloropyridine (ACP) has been recorded in the region 4000-400 and 3500-100 cm-1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of ACP were obtained by the ab initio a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6a86756250f0b97071931cc34e0cb38
https://doi.org/10.1016/j.saa.2005.07.061

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FT-Raman and FT-IR spectra, ab initio and density functional studies of 2-amino-4,5-difluorobenzoic acid

Autor: N. Sundaraganesan, B. Dominic Joshua, S. Ilakiamani

Publikováno v: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 67(2)

The Fourier transform Raman and Fourier transform infrared spectra of 2-amino-4,5-difluorobenzoic acid (2A45DFBA) were recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76ce074518ca6daead8938c8207dc081
https://pubmed.ncbi.nlm.nih.gov/16919499

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FT-Raman and FT-IR spectra, vibrational assignments and density functional studies of 5-bromo-2-nitropyridine

Autor: Piotr Wojciechowski, H. Saleem, S. Ilakiamani, Danuta Michalska, N. Sundaraganesan

Publikováno v: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 61(13-14)

The Fourier transform Raman and Fourier transform infrared spectra of 5-bromo-2-nitropyridine were recorded in the solid phase. The equilibrium geometry, natural atomic charges, harmonic vibrational frequencies, infrared intensities and Raman scatter

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b1ad0c39410ef14fa361bb3d041b4bb3
https://pubmed.ncbi.nlm.nih.gov/16165042

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Erratum to 'FT-Raman and FT-IR spectra, vibrational assignments and density functional studies of 5-bromo-2-nitropyridine' [Spectrochim. Acta Part A 61 (2005) 2995–3001]

Autor: Danuta Michalska, N. Sundaraganesan, Piotr Wojciechowski, S. Ilakiamani, H. Saleem

Publikováno v: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 62:753

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1f967f81d9518407450e7832d8ef64d4
https://doi.org/10.1016/j.saa.2005.10.003

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