Cyclophanes: Simulation of the formation enthalpy by quantum-chemical methods
- Авторлар: Zauer E.1
-
Мекемелер:
- Volgograd State Technical University
- Шығарылым: Том 87, № 5 (2017)
- Беттер: 918-922
- Бөлім: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/219660
- DOI: https://doi.org/10.1134/S1070363217050048
- ID: 219660
Дәйексөз келтіру
Аннотация
Comparison of experimental values of gas-phase formation enthalpy of cyclophanes with the results of semiempirical quantum-chemical simulation has revealed good linear correlation with the PM-3 data. Using the derived equation, formation enthalpies of 30 cyclophanes have been predicted.
Негізгі сөздер
Авторлар туралы
E. Zauer
Volgograd State Technical University
Хат алмасуға жауапты Автор.
Email: zea@vstu.ru
Ресей, pr. Lenina 28, Volgograd, 400131