Structural Analysis Computational Chemistry Method of 2-(2-Iodophenyl)isoindoline-1,3-dione

Abstract

The aim of this study includes the re-examination of the molecule of 2-(2-iodophenyl)isoindolin-1,3-dione, C14H8INO2 [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.

Keywords

• Hirsfeld Surface Analysis,
• Computationaly Chemistry,
• Density Functional Theory

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

Abstract

Bu çalışmanın amacı daha önce yapı çözümü x-ışını kırınımı ile gerçekleştirilmiş olan 2-(2-iyodofenil)isoindolin-1,3-dione, C14H8INO2 [1], molekülünün hesaplamalı kimya yöntemiyle yeniden incelenmesini kapsamaktadır. Molekülün teorik hesaplamaları Yoğunluk Fonksiyoneli Kuramı (YFK) ve Lee-Yang-Par, korelasyon enerjili 3 parametreli Becke karma modeli olan B3LYP yöntemi ve 6-311++G(d,p) temel baz seti kullanılarak yapılmıştır. Molekülün sınır orbitalleri ve bunlardan türetilmiş parametreler, Mulliken ve doğal yük analizleri (NPA), Moleküler Elektrostatik Potansiyel (MEP) haritaları belirlenmiştir. İlave olarak moleküle ait Hirsfeld Yüzey analizi yapılarak molekülün elektrofilik ve nükleofilik bölgeleri belirlenmiştir.

Keywords

• Hirsfeld Yüzey Analizi,
• Hesaplamalı Kimya,
• Yoğunluk Fonksiyonel Kuramı,

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