Open AccessConformational and Bonding Analysis of C<sub>2</sub>H<sub>4</sub><sup>2+</sup>
Author(s) -
Gholam Hossein Shafiee
Publication year - 2012
Publication title -
open journal of physical chemistry
Language(s) - English
Resource type - Journals
eISSN - 2162-1977
pISSN - 2162-1969
DOI - 10.4236/ojpc.2012.23023
Subject(s) - pauli exclusion principle , basis set , chemistry , crystallography , ligand (biochemistry) , planar , basis (linear algebra) , limit (mathematics) , computational chemistry , physics , quantum mechanics , mathematics , geometry , density functional theory , mathematical analysis , biochemistry , receptor , computer graphics (images) , computer science
In this report, different models of bonding and structure such as Lewis, VSEPR, Ligand close packing (LCP), VB, qualitative MO and QTAIM have been applied to analyze the Bonds and structures of two equilibrium geometries (planar D2h and perpendicular D2d) of C2H42+. The geometries were optimized at near RHF and MP2 limit using ccpVTZ basis set. While the above bonding models are successfully applied for predicting the low energy isomers of molecules, prior to solving the Schrödinger equation, it is shown that the cited models fail in predicting the existence of perpendicular, D2d form of C2H42+. In this regard the interpretations of significant energetic stabilization of D2d form over planar isomer has also been revisited. This is attributed to the hidden effect of the Pauli Exclusion principle