Peculiar transformations in the C xH xP 4-x (x = 0-4) series

In the current work, we performed a systematic study of the C xH xP 4-x (x = 0-4) series using an unbiased CK global minimum and low-lying isomers search for the singlet and triplet P 4-C 4H 4 species at the B3LYP/6-31G** level of theory. The selected lowest isomers were recalculated at the CCSD(T)/CBS//B3LYP/6-311++G** level of theory. We found that the transition from a three-dimensional tetrahedron-like structure to a planar structure occurs at x = 3, where planar isomers become much more stable than the tetrahedral structures due to significantly stronger π bonds between carbon atoms in addition to increasing strain energy at the carbon atom in the tetrahedral environment. © 2011 American Chemical Society.

Авторы
Ivanov A.S. 1, 2 , Bozhenko K.V. 1 , Boldyrev A.I.2
Редакторы
-
Издательство
-
Номер выпуска
1
Язык
Английский
Страницы
135-140
Статус
Опубликовано
Подразделение
-
Номер
-
Том
8
Год
2012
Организации
  • 1 Department of Physical and Colloid Chemistry, Peoples' Friendship University of Russia, 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation
  • 2 Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, UT 84322, United States
Ключевые слова
-
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/2366/