The Dewar–Chatt–Duncanson model reversed — Bonding analysis of group-10 complexes [(PMe3)2M–EX3] (M = Ni, Pd, Pt; E = B, Al, Ga, In, Tl; X = H, F, Cl, Br, I)density functional calculationsbonding analysisLewis acidstransition metal complexesreversed DCD model...
Provied information about mer-cis-HOr(OEt)Cl(PMe3)3|mer-cis-HIr(OCH2CH3)Cl(PMe3)3(Molecular Formula: C11H33ClIrOP3, CAS Registry Number:163809-43-6 ) ,Boiling Point,Melting Point,Flash Point,Density, Molecular Structure,Risk Codes,Synthesis Route at gui
Provied information about W(NPH)[o-(Me3SiN)2C6H4](eta2-CH2CH2)(PMe3)2(Molecular Formula: C26H49N3P2Si2W, CAS Registry Number:198025-71-7 ) ,Boiling Point,Melting Point,Flash Point,Density, Molecular Structure,Risk Codes,Synthesis Route at guidechem
The binding energies of unsaturated hydrocarbons (benzene, styrene, 1-pentene, 1-pentyne, 2-pentyne, phenylacetylene, cyclooctene, 1,5-cyclooctadiene, 1,3-cyclooctadiene) with the (trimethylphosphino)gold cation have been investigated by means of mass spectrometry and density functional theory. It ...
DensityfunctionaltheoryTpW(NO)(PMe3)4-diazabicyclo[2.2.2]octaneMechanismThe addition of trimethylsilylnitrile (TMSCN) into N-acetylpyridinum (NAP) to give 2-cyanoacetylpyridinum (NAP-CN) was investigated using density functional theory (DFT). Comparative studies on four computational models (Model...
Classic and newly proposed mechanisms for metal-mediated hydrogen atom transfer (HAT) were analyzed with density functional theory (DFT) and Bader's atoms ... BA Vastine,MB Hall - 《Journal of the American Chemical Society》 被引量: 79发表: 2007年 A non-classical hydrogen bond in the molybd...
作者单位 收录信息 原文格式PDF 正文语种eng 中图分类应用化学; 关键词 ter compounds;density functional calculations;fullerenes;osmium;rhenium; 机译:三元化合物;密度泛函计算;富勒烯;os;r; 入库时间2022-08-18 10:04:43
Shared electron versus donor–acceptor bonding description of Fe–ER bonds in [(η 5 -C 5 H 5 )(L) 2 Fe(ER)] (L=CO, PMe 3 ; E=Si, Ge, Sn, Pb; R=Ph, Me)Dispersion interactionFerrio-ylenesDensity functionalsDFT•Geometry and bonding energy analysis of Fe–E bonds in the ...
Density Functional Theory calculations have been performed for the σ-hydroboryl complexes of iron, ruthenium and osmium [(H)2Cl(PMe3)2M(σ-H-BR)] (M = Fe,... CN Muhoro,Prof. Johan F. Hartwig - 《Angewandte Chemie International Edition in English》 被引量: 140发表: 1997年 Synthesis...
Density functional calculationsResults of density functional theory (DFT) calculations on the protonation of the [FeFe]-hydrogenase model complex, Fe2(渭-pdt)(CO)4(PMe3)2 (pdt = propane-1,3-dithiolate), show that diiron bridging-hydride species are more stable than iron terminal-hydride, ...