Molecular orbital calculations (EHMO) have been performed on five ruthenium carbonyl clusters considered to be involved in the reductive carbonylation of nitrobenzene. The bonding in the isocyanate cluster, [HRu 3 (CO) 9 (HNCO)] , is shown to arise mainly from the interaction between the LUMO ...
Interactive 3D chemistry animations of reaction mechanisms and 3D models of chemical structures for students studying University courses and advanced school chemistry hosted by University of Liverpool
在20世纪90年代,康奈尔大学的研究生Greg Landrum独立地对Hoffmann小组的扩展Hückel计算程序进行了彻底的重写;结果被称为YAeHMOP(Yet Another extended Hückel Molecular Orbital Program),而且您今天仍然可以免费获取它。随后,著名的Hoffmann小组的另一名成员Wingfield Glassey添加了COHP功能。最近,COHP分析已经被实现到SIEST...
Ch 6 Quantum Mechanics and Molecular Structure6.11 Using the LCAO and Valence Bond Methods Together...
Such corrections are, however, likely to be useful in other systems where orbital scattering effects are present.doi:10.1080/00268978900102491L.A. BarnesG.S. ChandlerB.N. FiggisTaylor & Francis GroupMolecular PhysicsBarnes L A, Chandler G S, Figgis B N. Orbital magnetization in tetrachlorocobalt...
A molecular-orbital study (quasirelativistic INDO/1 method) rationalizes this behaviour and maps the reaction path of the hydrogen transfer over the molecular skeleton.doi:10.1080/00958979408024272Bo?a, RomanHvastijová, MáriaKohout, Ji?íTaylor & Francis GroupJournal of Coordination Chemistry...
A. Self—consistent molecular orbital methods. XII. Further extensions of Gaussian—type basis sets for use in molecular orbital studies of organic molecules. J. Chem. Phys. 56, 2257–2261 (1972). Article ADS CAS Google Scholar Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized ...
Therefore, the electron-enriched Niδ− species with much more d-electron can enhance the back-donation into 2π* antibonding orbital of CO molecules21, and then strengthen CO chemisorption. It is observed that, when the temperature treatment increased from 300 °C to 450 °C, the band...
Extended Hückel molecular orbital calculations on [Mo{(1,2,3-η)-trans-CH2CHCCH2}(CO)2(η-C5Me5)] using the complete set of crystallographic coordinates shows that reaction with protons should occur on the end carbon of the butadienyl ligand to form a cationic η3-vinylcarbene complex....
It is shown that the K-edge fine structure is dominated by intramolecular resonances which arise from a sharp bound-state transition to an unoccupied molecular orbital of π symmetry and a broader σ shape resonance in the continuum. For dissociated molecules the K absorption-edge structure is ...