High-Spin Stability of Triiminiummethane Ion A Comparative Study with Trimethylenemethane
スポンサーリンク
概要
- 論文の詳細を見る
High-spin stability of non-Kekulé-type molecule triiminiummethane ion (TIM3+) is discussed using the semiempirical molecular orbital method. The triplet ground state 3A2 with a D3h geometry is predicted to lie below the Jahn-Teller distorted singlet states similar to trimethylenemethane (TMM). The lowest singlet states 1B1, 1B2 and 1A1 with C2v geometries are nearly degenerate. The spin-density distribution of the 3A2 state is calculated and the origin of the spin alignment is discussed relating to the spin-polarization rule characteristic of high-spin organic molecules. The valence bond analysis on the spin states of TIM3+ is also carried out.
- 2006-12-15
著者
-
Hatanaka Masashi
Department Of Green And Sustainable Chemistry School Of Engineering Tokyo Denki University
-
Hatanaka Masashi
Department Of Materials Science And Engineering Graduate School Of Engineering Tokyo Denki Universit
-
Shiba Ryuichi
Department Of Materials And Life Sciences Graduate School Of Advanced Science & Technology Tokyo
-
Shiba Ryuichi
Department Of Materials Science And Engineering Graduate School Of Engineering Tokyo Denki Universit
関連論文
- Magnetic Properties of 1,3,5-Tris[bis(p-methoxyphenyl)amino]benzene Cation Radicals
- Through-Bond and Through-Space Interactions of Organic Radicals Coupled by m-Phenylene
- Reaction Paths toward Isocyanate Adducts
- Magnetic Ordering in Organic-Radical Assemblies. II
- Magnetic Ordering in Organic-Radical Assemblies
- Ferromagnetic Interactions in Non-Kekule Polymers. II
- Ferromagnetic Interactions in Non-Kekule Polymers
- Through-Space Interactions in Non-Kekule Biradicals
- High-Spin Stability of Triiminiummethane Ion A Comparative Study with Trimethylenemethane
- DFT Analysis of Catalytic Urethanation
- The preparation and the crystal structure of 1,3,5,7-tetramethyltetrahydro-1,3,5,7-tetrazocine-2,6(1H,3H)-dione.
- The formation pathway of 3,5-bis(methoxymethyl)perhydro-1,3,5-oxadiazin-4-one.
- The preparation and structure of the copper(II) chloride complex of 5,5'-carbonylbis[1,3-dimethyl-3,4,5,6-tetrahydro-1,3,5-triazin-2(1H)-one].
- The crystal structure of 4-cyanoimino-3-methoxymethylperhydro-1,3,5-oxadiazine.
- Reaction of Cyanoguanidine with Formaldehyde. V. Properties of Cyanoguanidine-Formaldehyde Resin as a Coagulating Agent of Anionic Colloidal Particles.
- The reaction of N"-cyanoguanidine with formaldehyde. II. Bis(N"-carbamoylguanidino)methane or N,N'-methylenebis[N'-(diaminomethylene)urea].
- The preparation and the structure of bis(1,3-dimethylureido)methane.