Mолекулярна ізомеризація димерів n-пропанолу

• Дата: 2020
• Автори: Doroshenko, I., Vaskivskyi, Ye., Chernolevska, Ye., Meyliev, L., Kuyliev, B.
• Формат: Стаття
• Мова: English
• Опубліковано: Publishing house "Academperiodika" 2020
• Теми: -; molecular isomerization; dimer; n-propanol; hydrogen bonding; quantum chemistry
• Онлайн доступ: https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019602
• Назва журналу: Ukrainian Journal of Physics

The molecular isomerization has been studied in n-propanol dimers by quantum-chemical calculations with the DFT method. 25 combinations of molecular pairs are calculated with and without consideration of the dielectric constant of n-propanol. Such approach allowed us to determine the most stable con...