THE BASIC OPTICAL CHARACTERISTICS OF ELECTRONIC ABSORPTION SPECTRA OF THE SODIUM (3-OXO-3,4-DIHYDRO-2H-[1,2,4]TRIAZINO[4,3-c]QUINAZOLIN-4-YL)ACETATE

Анотація

THE BASIC OPTICAL CHARACTERISTICS OF ELECTRONIC ABSORPTION SPECTRA OF THE SODIUM (3-OXO-3,4-DIHYDRO-2H-[1,2,4]TRIAZINO[4,3-c]QUINAZOLIN-4-YL)ACETATE

О. V. Kryvoshey

Zaporizhzhia State Medical University, Zaporizhzhia

Introduction. The rapid progress of organic chemistry challenges the electronic spectroscopy by problems of electronic state calculation, prediction and explanation of complex organic compound chemical properties.

Presented work is aimed to the calculation of sodium (3-oxo-3,4-dihydro-2Н-[1,2,4]triazino[4,3-c]quinazolin-4-yl)acetic acid electronic spectrum for evaluation of “absorption spectrum – chemical structure” relationships. The values of integral intensity (А, l/mol cm²) that were estimated characterize the total energy that were absorbed or emitted in the range of studied spectral band. The calculation of oscillator strength (f) allows to study of electron transitions, which caused by charges transition between two different molecules of donor-acceptor complexes. Moreover oscillator strength values are proving the absolute band intensity in electronic spectra. Transition matrix element (M_ik) characterizes as polarization so the reactivity of studied molecule.

Investigation methods. Object of research: sodium (3-oxo-3,4-dihydro-2H-[1,2,4]triazino[4,3-c]quinazolin-4-yl)acetate.

Reagents and Chemicals: 95% ethanol. All reagents and chemicals used were of analytical grade.

Instrument: Elementar Analysensysteme GmbH, Germany, scanning spectrophotometer Optizen POP (Mecasys Co. Ltd., Korea).

Results and discussion. For the purpose of evaluation of allowance and probability of electron transitions and determination of basic chromophore the following basic optical characteristics of electronic spectrum (solvent – 95% ethanol) were calculated: wave number ν_max (cm^-1), half-width of absorption band - Δν_½ (cm^-1), integrated intensity of absorption band – А (l/mol cm²), electron transition oscillator strength – f, matrix element of transition – M_ik were calculated.

Conclusions. It was found, that values of band half-width aΔν_½ and integral intensity А, transition oscillator strength – f, matrix element of transition – M_ik are significant constants of organic compounds. Mentioned above constants may be used for identification of organic compounds and evaluation of in-depth “electronic spectrum – structure” relationships.

The third absorption band with high values of А, f, was characteristic for studied compounds and as we considered the same structural fragment plays the role of pharmacophore and chromophore.

All transitions of electrons, that cause the presence of absorption bands in registered electronic spectrum are allowed and were characterized by high probability.

References

1. Derzhavna Farmakopeja Ukrai'ny / Derzhavne pidpryjemstvo "Naukovo-ekspertnyj farmakopejnyj centr". – 1-e vyd. – Kharkiv: RIREG, 2001. – 556.
2. Anderson R. J. Organic Spectroscopic Analysis / R.J. Anderson, D.J. Bendell, P.W. Groundwater. – Cambridge : Royal Society of Chemistry, 2004. – 175 p.
3. Anslyn E. V. Modern Physical Organic Chemistry / E. V. Anslyn, D. A. Dougherty. – CA: University Science, 2006. — 1095 p.
4. Biémont E. Spectroscopie moléculaire: Structures moléculaires et analyse spectrale / E. Biémont. – Bruxelles: De Boeck, 2008. – 428 p.
5. Carey F. A. Advanced Organic Chemistry. Part A: Structure and Mechanisms / F. A. Carey, R. J. Sundberg. – 5th ed. – New York: Plenum Press, 2007. – 1199 p.
6. Carroll F. A. Perspectives on Structure and Mechanism in Organic Chemistry / F. A. Carroll. – 2nd ed. – Pacific Grove: Brooks/Cole Pub, 2010. – 944 p.
7. Clark B. J. UV spectroscopy : techniques, instrumentation, data handling / UV Spectrometry Group / B. J. Clark, T. Frost, M. A. Russell. – London ; New York: Chapman & Hall, 1993. – 146 p.
8. Gore M. G. Spectrophotometry and spectrofluorimetry a practical approach / M. G. Gore. – Oxford: Oxford University Press, 2000. – 368 p.
9. Hollas J. M. Modern spectroscopy / J. M. Hollas. – 4th ed. – Chichester: Wiley, 2004. – 452 p.
10. Kasha M. Correlation of orbital classification of molecular electronic transitions with transition mechanism: the aromatic amines / M. Kasha, H. R. Rawls – Photochemistry and Photobiology. – 1968. – Vol. 7, № 6. –P. 561-569.
11. Klevens H. B. Spectral Resemblanced of Cata-Condensed Hydrocarbons / H. B. Klevens, J. R. Piatt // J. Chem. Phys. – 1949. – Vol. 17, № 5. – P. 470-481.
12. Pretsch E. Structure determination of organic compounds tables of spectral data / E. Pretsch, Ph. Bühlmann, M. Badertscher – 4th, rev. and enl. ed. – Berlin: Springer, 2009. – 431 p.
13. Robinson J. W. Practical handbook of spectroscopy / J. W. Robinson – Boca Raton: CRC Press, 1991. – 662 p.
14. Silverstein R. Identification spectrome̓trique de compose̓s organiques / R. Silverstein, F. Webster. – 2e éd. ed. – Bruxelles: Editions De Boeck universite, 2007. – 502 p.
15. Workman J. Applied spectroscopy: A compact reference for practitioners / J. Workman, A. Springsteen – San Diego: Academic Press, 1998. – 539 p.