Інфрачервонi спектри трифенiл фосфiту та їх iнтерпретацiя на основi квантово-хiмiчних розрахункiв
In situ IR spectroscopic investigation of the structural changes during the glaciation and crystallization processes in triphenyl phosphite (TPP) is performed in the 400–4000 cm−1 spectral range. The 6-31G(d) basis set at the B3LYP level of the density functional theory has been applied to the calcu...
Збережено в:
| Дата: | 2019 |
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| Автори: | , , , , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Publishing house "Academperiodika"
2019
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| Онлайн доступ: | https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019067 |
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| Назва журналу: | Ukrainian Journal of Physics |
Репозитарії
Ukrainian Journal of Physics| Резюме: | In situ IR spectroscopic investigation of the structural changes during the glaciation and crystallization processes in triphenyl phosphite (TPP) is performed in the 400–4000 cm−1 spectral range. The 6-31G(d) basis set at the B3LYP level of the density functional theory has been applied to the calculation of the energies, dipole moments, geometric parameters, harmonic vibrational frequencies, and infrared intensities for different conformers of TPP. It is shown that at least five conformers differed by the bond lengths P–O and C–O and by angles in O–P–O, C–O–P, and P–O–C–C can be realized. The conclusion about probable conformational structures of different phases of TPP is drawn. |
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