Activation of C–H and B–H bonds through agostic bonding: an ELF/QTAIM insight
نویسندگان
چکیده
منابع مشابه
7 Activation of H – AHn and CH 3 – AHn bonds
We have studied the palladium oxidative insertion reactions into a series of model bonds across the second period, that is, the H–AHn and CH3–AHn bonds, where AHn = CH3, NH2, OH, and F. We investigate what effect this series of increasingly polar bonds has on their intrinsic barriers upon activation by palladium. Our activation strain analyses show nicely how the observed trends are strongly in...
متن کاملCharacterizing Pressure-Induced Uranium C=H Agostic Bonds**
The diuranium(III) compound [UN''2]2(μ-η(6):η(6)-C6H6) (N''=N(SiMe3)2) has been studied using variable, high-pressure single-crystal X-ray crystallography, and density functional theory . In this compound, the low-coordinate metal cations are coupled through π- and δ-symmetric arene overlap and show close metal-CH contacts with the flexible methyl CH groups of the sterically encumbered amido li...
متن کامل6 Analysis of H – AHn and CH 3 – AHn bonds
Along the series of H–AHn bonds, with AHn = CH3, NH2, OH, and F, the bond dissociation energies show a steady increase as can be expected from the increasing difference in electronegativity along this series. However, in the same series for CH3– AHn the bond strength first decreases from CH3–CH3 to CH3–NH2 and only thereafter increases again along CH3–NH2, CH3–OH and CH3–F. To understand the or...
متن کاملThe origin of the generalized anomeric effect: possibility of CH/n and CH/pi hydrogen bonds.
Ab initio MO calculations were carried out at the MP4/6-311++G(3df,3pd)//MP2/6-311++G(3df,3pd) level to investigate the conformational Gibbs energy of a series of methyl ethers CH(3)O-CH(2)-X (X=OH, OCH(3), F, Cl, Br, CN, C triple bond CH, C(6)H(5), CHO). It was found that the Gibbs energy of the gauche conformers is lower in every case than that of the corresponding anti conformers. In the mor...
متن کاملdevelopment and implementation of an optimized control strategy for induction machine in an electric vehicle
in the area of automotive engineering there is a tendency to more electrification of power train. in this work control of an induction machine for the application of electric vehicle is investigated. through the changing operating point of the machine, adapting the rotor magnetization current seems to be useful to increase the machines efficiency. in the literature there are many approaches wh...
15 صفحه اولذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2015
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c4cp05728g