2-(2- İyodofenil)isoindolin-1,3-dion) Molekülünün Hesaplamalı Kimya Yöntemiyle Yapısal Analizi

Abstract

: The aim of this study includes the re-examination of the molecule of 2-(2-iodophenyl)isoindolin-1,3-dione, C 14 H 8 INO 2 [1], whose structure solution was carried out by x-ray diffraction, by computational chemistry method. Theoretical calculations of the molecule were made using Density Functional Theory (DFT) and Lee-Yang-Par, the B3LYP method, which is a 3-parameter Becke mixed model with correlation energy, and the 6-311++G(d,p) fundamental basis set. The boundary orbitals of the molecule and their derived parameters, Mulliken and Natural Charge Analysis (NPA), Molecular Electrostatic Potential (MEP) maps were determined. In addition, the electrophilic and nucleophilic regions of the molecule were determined by performing Hirsfeld Surface analysis of the molecule.