Article title: Correct Electrostatic Treatment of Non-Covalent Interactions: The Importance of Polarisation
نویسندگان
چکیده
The Hellmann-Feynman theorem assures us that the forces felt by the nuclei in a molecule or complex are purely classically electrostatic. Nevertheless, it is often claimed (incorrectly) that electrostatic considerations are not sufficient to explain non-covalent interactions. Such assertions arise largely from neglecting the polarisation that is inherently part of the electrostatic interaction, and must be taken into account. Accordingly, we now outline the requirements for a correct electrostatic treatment and discuss the difference between physical observables and quantities that arise from mathematical models. Polarisation and donor-acceptor charge transfer are shown to be equivalent for weak interactions. However, polarisation is a physical observable while charge transfer, in this context, is mathematical modelling. We also discuss some popular schemes for analysing non-covalent interactions.
منابع مشابه
X-Ray, Crystal Structure and Solution Phase Studies of a Polymeric SrII Compound
In the crystal structure of the title polymeric compound, [C42H38N6O33Sr5.2(H2O)]n, five independent metal atoms (Sr1-Sr5) have different coordination environments. The Sr1 and Sr5 atoms are nine coordinated and feature distorted tricapped trigonal-prismatic and capped square-antiprismatic geometries, respectively....
متن کاملتهیه و تعیین ساختار بلوری شبه چندریخت جدید [Cu(hpydc)(DMP)].5H2O با کانالهای آب دوست
The title compound, [Cu(hpydc)(DMP)].5H2O (2) (where H2hpydc and DMP are 4-hydroxypyridine-2,6-dicarboxylic acid and 2,9-dimethyl-1,10-phenanthroline, respectively), was synthesized via the proton transfer method and its structure was determined by single crystal X-ray diffraction. This compound crystallizes in the monoclinic crystal system with P2/c space group and the unit cell parameters are...
متن کاملQuantum Chemical Modeling of N-(2-benzoylphenyl)oxalamate: Geometry Optimization, NMR, FMO, MEP and NBO Analysis Based on DFT Calculations
In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...
متن کاملTitle : Non - covalent immobilization of RhDuphos on carbon nanotubes and carbon
The immobilization of the chiral complex RhDuphos, by electrostatic or π-π (adsorption) interactions, on carbon nanotubes and carbon xerogels is investigated. To promote such interactions, the supports were either oxidized or heat treated to create carboxylic type surface groups or an apolar surface, respectively. The catalysts were tested in the hydrogenation of methyl 2-acetamidoacrylate. The...
متن کاملComputational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate
In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and the frequency calculation by DFT method was performed at the highest available Pople style 6-311G++(3df,3pd) basis set level. The semi-emp...
متن کامل