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Pregled bibliografske jedinice broj: 378375

Vibrational study of 1-methylpyridinium aldoxime chloride based on Raman and FT-IR spectra and b3lyp/6-31++G(d, p) calculation of 1-methylpyridinium aldoxime cation normal modes


Mohaček Grošev, Vlasta; Foretić, Blaženka; Kovač, Spomenka
Vibrational study of 1-methylpyridinium aldoxime chloride based on Raman and FT-IR spectra and b3lyp/6-31++G(d, p) calculation of 1-methylpyridinium aldoxime cation normal modes // 14th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods / R. Gebauer, F. Mauri, D. Vanderbilt (ur.).
Trst: Abdus Salam International Centre for Theoretical Physics, 2009. str. 169-169 (poster, međunarodna recenzija, sažetak, znanstveni)


CROSBI ID: 378375 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Vibrational study of 1-methylpyridinium aldoxime chloride based on Raman and FT-IR spectra and b3lyp/6-31++G(d, p) calculation of 1-methylpyridinium aldoxime cation normal modes

Autori
Mohaček Grošev, Vlasta ; Foretić, Blaženka ; Kovač, Spomenka

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
14th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods / R. Gebauer, F. Mauri, D. Vanderbilt - Trst : Abdus Salam International Centre for Theoretical Physics, 2009, 169-169

Skup
14th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods

Mjesto i datum
Trst, Italija, 08.-10.01.2009

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
methyl pyrimidinium aldoxime chloride; methyl pyrimidinium aldoxime iodide; Raman; infrared; b3lyp functional; normal modes

Sažetak
We have recorded FT-IR and Raman spectra of the 1-methylpyridinium-4-aldoxime chloride and iodide in different conformations of aldoxime group, E and Z. All calculations were performed using the Gaussian 03 suite of programs. In calculation, the geometry of 1-methylpyridinium-4-aldoxime cation was optimized using B3LYP, 6-31++G(d, p) method. The aim of the study is to assign selected bands and attempt to correlate the structural features of the title compound with observed spectral changes. Pyridinium aldoximes are known as antidotes given to patients in the cases of acute poisoning by organophosphorus compounds such as pesticides and chemical warfare nerve agents, which cause long-term inactivation of acetylcholinesterase. The enzyme can be reactivated by nucleophiles that accept a serine-bound phosphate, such as cation of pyridinium aldoxime. The agents comprising quaternary nitrogen that promotes binding in the catalytic site were an early triumph of rational pharmacology based on deductions from classic structure-reactivity relations.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija, Biologija



POVEZANOST RADA


Projekti:
073-0731674-0841 - Stanična i tkivna diferencijacija tijekom razvoja biljnih organa
098-0982904-2898 - Fizika i primjena nanostruktura i volumne tvari (Ivanda, Mile, MZOS ) ( CroRIS)
108-1193079-3070 - Kompleksi željeza i biološki aktivnih liganada (Foretić, Blaženka, MZOS ) ( CroRIS)
291-0580000-0169 - Kemijski senzori za primjenu u biomedicini, hrani i zaštiti okoliša (Sak-Bosnar, Milan, MZOS ) ( CroRIS)

Ustanove:
Poljoprivredni institut Osijek,
Sveučilište u Osijeku - Odjel za kemiju


Citiraj ovu publikaciju:

Mohaček Grošev, Vlasta; Foretić, Blaženka; Kovač, Spomenka
Vibrational study of 1-methylpyridinium aldoxime chloride based on Raman and FT-IR spectra and b3lyp/6-31++G(d, p) calculation of 1-methylpyridinium aldoxime cation normal modes // 14th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods / R. Gebauer, F. Mauri, D. Vanderbilt (ur.).
Trst: Abdus Salam International Centre for Theoretical Physics, 2009. str. 169-169 (poster, međunarodna recenzija, sažetak, znanstveni)
Mohaček Grošev, V., Foretić, B. & Kovač, S. (2009) Vibrational study of 1-methylpyridinium aldoxime chloride based on Raman and FT-IR spectra and b3lyp/6-31++G(d, p) calculation of 1-methylpyridinium aldoxime cation normal modes. U: R. Gebauer, F. Mauri, D. Vanderbilt (ur.)14th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods.
@article{article, author = {Moha\v{c}ek Gro\v{s}ev, Vlasta and Foreti\'{c}, Bla\v{z}enka and Kova\v{c}, Spomenka}, year = {2009}, pages = {169-169}, keywords = {methyl pyrimidinium aldoxime chloride, methyl pyrimidinium aldoxime iodide, Raman, infrared, b3lyp functional, normal modes}, title = {Vibrational study of 1-methylpyridinium aldoxime chloride based on Raman and FT-IR spectra and b3lyp/6-31++G(d, p) calculation of 1-methylpyridinium aldoxime cation normal modes}, keyword = {methyl pyrimidinium aldoxime chloride, methyl pyrimidinium aldoxime iodide, Raman, infrared, b3lyp functional, normal modes}, publisher = {Abdus Salam International Centre for Theoretical Physics}, publisherplace = {Trst, Italija} }
@article{article, author = {Moha\v{c}ek Gro\v{s}ev, Vlasta and Foreti\'{c}, Bla\v{z}enka and Kova\v{c}, Spomenka}, year = {2009}, pages = {169-169}, keywords = {methyl pyrimidinium aldoxime chloride, methyl pyrimidinium aldoxime iodide, Raman, infrared, b3lyp functional, normal modes}, title = {Vibrational study of 1-methylpyridinium aldoxime chloride based on Raman and FT-IR spectra and b3lyp/6-31++G(d, p) calculation of 1-methylpyridinium aldoxime cation normal modes}, keyword = {methyl pyrimidinium aldoxime chloride, methyl pyrimidinium aldoxime iodide, Raman, infrared, b3lyp functional, normal modes}, publisher = {Abdus Salam International Centre for Theoretical Physics}, publisherplace = {Trst, Italija} }




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