Published June 2004
| Version v1
Journal article
Structure and stability of closo-hexaboranes and their analogues
- 1. Nauchno-Issledovatel'skij Inst. Fizicheskoj i Organicheskoj Khimii Rostovskogo Gosudarstvennogo Univ., Rostov-na-Donu (Russian Federation)
Description
The electronic and spatial structure of the B2H62-, B6H7-, B6H8 closo-hexaboranes and XYB4H4 (X = Y = CH, N; X = BH, Y =CH-, N-, NH, O) closo-heterohexaboranes are studied through the ab initio and density functional methods. It is shown for the B6H7- and B6H8-closo-hexaboranes that the bridge atoms may easily migrate around the boron skeleton with small activation barriers of -10-15 kcal mol-1. All the studied heteroboranes with the N and O hypercoordinated atoms and octahedron-like structure are stable and may become the objects for synthetic realization
Abstract (Russian)
Методами ab initio и функционала плотности исследованы электронная и пространственная структуры клозо-гексаборанов B2H62-, B6H7-, B6H8 и клозо-гетерогексаборанов XYB4H4 (X = Y = CH, N; X = BH, Y =CH-, N-, NH, O). Для клозо-гексаборанов B6H7- и B6H8 показано, что мостиковые атомы Н могут легко мигрировать вокруг борного каркаса с небольшими активационными барьерами -10-15 ккал моль-1. Все исследованные гетеробораны с гиперкоординированными атомами N и О и октаэдроподобной структурой достаточно устойчивы и могут служить объектами для синтетической реализацииAdditional details
Additional titles
- Original title (Russian)
- Структура и устойчивост' клозо-гексаборанов и их аналогов
Publishing Information
- Journal Title
- Izvestiya Akademii Nauk. Rossijskaya Akademiya Nauk. Seriya Khimicheskaya
- Journal Issue
- no.6
- Journal Page Range
- p. 1112-1120
- ISSN
- 1026-3500
- CODEN
- IASKEA
INIS
- Country of Publication
- Russian Federation
- Country of Input or Organization
- Russian Federation
- INIS RN
- 37046476
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- ACTIVATION ENERGY; BORANES; BOROHYDRIDES; CARBORANES; CHEMICAL COMPOSITION; ELECTRONIC STRUCTURE; ISOMERIZATION; MOLECULAR STRUCTURE; NITROGEN COMPOUNDS; OXYGEN COMPOUNDS; STABILITY
- Descriptors DEC
- BORON COMPOUNDS; CARBON COMPOUNDS; CHEMICAL REACTIONS; ENERGY; HYDRIDES; HYDROGEN COMPOUNDS; ORGANIC BORON COMPOUNDS; ORGANIC COMPOUNDS
Optional Information
- Notes
- 27 refs., 4 figs., 3 tabs.