Stereo-electronic interaction in complex molecules: cyclopropyl conjugation with Lewis acidic centres across connecting carbon-carbon triple bonds.
نویسندگان
چکیده
Bis(cyclopropylethynyl)zirconocene shows a bisected conformation in the crystal: the magnitude of the stabilizing conjugation of the Cp2Zr Lewis acid centre with the cyclopropyl substituent across the connecting C[triple bond]C triple bond is assessed by DFT calculations and a comparison with a series of cationic organic and organometallic reference systems.
منابع مشابه
Topological Analysis and Quantum Mechanical Structure of C4 and C5 Pure Carbon Clusters
Two bonding models i.e cumullenic and acetylenic models have been proposed to account for thebonding patterns in linear carbon clusters while the bonding patterns in cyclic and 3D geometrieS of theseclusters have remained ambiguous.This work presents the bonding patterns in various C4 and C5 pure clusters at MP2/aug-cc-pVTZ level oftheory. This subject is studied in the light of modern bonding ...
متن کاملTransverse vibration and instability of fluid conveying triple-walled carbon nanotubes based on strain-inertia gradient theory
In this paper, the transverse vibration of a triple-walled carbon nanotube (TWCNT) conveying fluid flow is studied based on the strain/inertia gradient theory with van der Waals interaction taken into consideration. The nanotube is modelled using Euler-Bernoulli beam model and the Galerkin’s method is employed to obtain the CNT complex valued Eigen-frequencies. The effects of the fluid flow tho...
متن کاملInvestigation of the interaction of carbon dioxide fluid with internal and external single-wall carbon nanotubes by DFT
The effective parameters of (5, 0) and (5, 5) single-wall carbon nanotubes during the interaction with carbon dioxide as sensors are determined. The interaction of carbon dioxide molecules with internal and external walls of the nanotubes is studied using Gaussian 03 coding by density functional theory (DFT) at the B3LYP/6-311G level of theory. CO2 rotation around tube axles vertically and par...
متن کاملPhysical adsorption between mono and diatomic gases inside of Carbon nanotube with respect to potential energy
In this paper we have down three theoretical study by using Monte Carlo simulation and Mm+,AMBER and OPLS force field. The calculations were carried out using Hyper Chem professional,release 7.01 package of program. first we have studied the interaction of H2 molecule and He atomwith single-walled carbon nanotube at different temperature. For doing this study we placed H2 andHe in the center an...
متن کاملElectron Paramagnetic Resonance Studies of the Effects of π-donor Ligand and B18N18 Nanoring Field on Energy Gaps
To investigation non-bonded interaction of the [CuF4]2- complex inside nanoring, we focus on the single wall boron-nitride B18N18 nanoring. Thus, the geometry of B18N18 nanoring has been optimized by B3LYP method with EPR-II basis set and geometry of the [CuF4]2- complex has been optimized at B3LYP method with Def2-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. Also electronic ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Chemical communications
دوره 37 شماره
صفحات -
تاریخ انتشار 2006