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New non-symmetric azido-diacetylenic s-triazine monomer for polycycloadditionстатья
- Авторы: Petrov Artem O., Karpov Sergei V., Malkov Georgiy V., Shastin Aleksey V., Badamshina Elmira R.
- Журнал: Mendeleev Communications
- Том: 32
- Номер: 4
- Год издания: 2022
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 464
- Последняя страница: 466
- DOI: 10.1016/j.mencom.2022.07.012
- Аннотация: An original synthesis of a new non-symmetric energetic ABB' type monomer, 2-azido-4-propargylamino-6- propargyloxy-s-triazine, with a total yield of 40% involves the sequential introduction of propargylamino, propargyloxy and azido groups into s-triazine. DFT investigation of azide- Cl alkyne cycloaddition mechanism at M06-2X/6-311++G(d,p) level of theory for this monomer predicts that the regioselectivity of polycycloaddition reaction should increase with the number of propargylamino groups in the monomer structure due to the stabilization of the transition state, leading to 1,5-triazole regioisomer.
- Добавил в систему: Петров Артем Олегович