Tautomerism of 4-hydrazinoquinazolines: vibrational spectra and computational study
<span lang="RU">The tautomerism of 4-hydrazinoquinazoline and its derivatives was investigated. Geometry and thermodynamic parameters were computed theoretically using Gaussian 03 software. All calculations were performed at the MP2 level of theory using the standard 6-31G(d) basis....
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Oles Honchar Dnipropetrovsk National University
2014-03-01
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| Series: | Vìsnik Dnìpropetrovsʹkogo Unìversitetu: Serìâ Hìmìâ |
| Subjects: | |
| Online Access: | http://chemistry.dnu.dp.ua/article/view/21710 |
| Summary: | <span lang="RU">The tautomerism of 4-hydrazinoquinazoline and its derivatives was investigated. Geometry and thermodynamic parameters were computed theoretically using Gaussian 03 software. All calculations were performed at the MP2 level of theory using the standard 6-31G(d) basis. Energetics and relative stabilities of tautomers were compared and analyzed in a gas phase. The effect of solvents (1,4-dioxane, acetic acid, ethanol and water) on the tautomeric equlibria was evaluated using PCM. It was determined that solvents induced slight changes in the relative stability. In all cases 4-hydrazinoquinazoline exists predominantly as the amino form. The variation of dipole moments was studied. The anharmonic vibrational wavenumbers for unsubstituted 4-hydrazinoquinazoline were calculated at MP2/6-31G(d) level and compared with experimental data. The modes of IR spectra were assigned. The calculated herein wavenumbers and intensities of amino form are in good agreement with those observed experimentally.</span><div class="zoom-image-toolbar"> </div><div class="zoom-image-toolbar"> </div><div class="zoom-image-toolbar"> </div><div class="zoom-image-toolbar"> </div><div class="zoom-image-toolbar"> </div><div class="zoom-image-toolbar"> </div> |
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| ISSN: | 2306-871X 2313-4984 |