Інфрачервонi спектри трифенiл фосфiту та їх iнтерпретацiя на основi квантово-хiмiчних розрахункiв

• Дата: 2019
• Автори: Babkov, L. M., Baran, J., Davydova, N. A., Ivlieva, I. V., Ponezha, E. A., Reznichenko, V. Ya.
• Формат: Стаття
• Мова: English
• Опубліковано: Publishing house "Academperiodika" 2019
• Теми: infrared spectroscopy; conformers; glaciation; nucleation; triphenyl phosphite; simulation; density functional theory; -
• Онлайн доступ: https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019067
• Назва журналу: Ukrainian Journal of Physics

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...