Density functional B3LYP and B3PW91 studies of the properties of four cyclic organodiboranes with tetramethylene fragments
- Received: November, 24, 2008
- UDC 539.19:546.271
- Views: 87
1 Department of Chemistry, University of Kashan, P.O. Box 87317-51167, Kashan, Iran
2 Department of Chemistry, Islamic Azad University, Shahreza Branch, P.O. Box 311-86145, Shahreza, Isfahan, Iran
3 Razi Chemistry Research Center, Islamic Azad University, Shahreza Branch, P.O. Box 311-86145, Shahreza, Isfahan, Iran
4 Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran
Molecular structure and vibrational spectra of 1,2-tetramethylenediborane (B2C4H12), 1,2:1,2-bis(tetramethylene)diborane (B2C8H18), 1,1-tetramethylenediborane (B2C4H12) and 1,1:2,2-bis(tetramethylene)diborane (B2C8H18), have been studied using quantum computational density functional B3LYP and B3PW91 methods and 6-31G*, 6-31G** and 6-31++G** basis sets. Natural bond orbital analyses have been carried out to study in detail the nature of the B—C, C—C and B—H bonds in these molecules. This study showed that all these compounds are thermodynamically stable in the gas phase, but bicyclic structures are more stable than monocyclic structures.
Keywords: density functional theory, alkylborane, boranes, vibrational frequencies, natural bond orbital
|
Импакт-фактор 2023 1.2 |
||||
|
Срок опубликования 4 мес |
||||
Уважаемые авторы и подписчики “Журнала структурной химии”,
в свободном доступе
архив ЖСХ до 2020 года ("Номера").
Спецвыпуски
Самое интересное
Статьи, к которым чаще всего обращаются посетители
Рубрики