Molecular Modellig Studies of an Epoxyisoindole Derivative Compound

Year 2018, Volume: 8 Issue: 2, 189 - 199, 31.12.2018

Ersin Temel , Can Alaşalvar

https://doi.org/10.31466/kfbd.491184

Cited By: 1

Abstract

In this study, 2-methyl-3a, 4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3 (2H) -dione compound, which is an epoxyisoindole derivative, has been studied theoretically. In the literature, the endo and exo isomers of the compound are present. These isomers were taken as starting geometry to optimize the molecules. HOMO-LUMO orbitals and electrostatic potential surfaces (EPS) of molecules were drawn by using optimized structures. Additionally, Hirshfeld surfaces and fingerprint diagrams were drawn to understand the packaging behavior of the molecules. DFT B3LYP/ 6-311 base set was used in the calculations.

Keywords

Epoxyisoindole, Density Functional Theory, Hirshfeld Surface

Epoksiisoindol Türevi bir Bileşiğin Moleküler Modelleme Çalışmaları

Abstract

Bu çalışmada epoksiisoindol türevi olan 2-metil-3a,4,7,7a-tetrahidro-1H-4,7-epoksiisoindol-1,3(2H)-dion bileşiği kuramsal olarak incelenmiştir. Literatürde söz konusu bileşiğin endo ve ekso izomerleri mevcuttur. Bu izomerler başlangıç noktası alınarak moleküller optimize edildi. Optimize yapılar kullanılarak moleküllerin HOMO-LUMO orbitalleri ve elektrostatik potansiyel yüzeyleri (EPS) çizdirildi. İlave olarak moleküllerin paketlenme davranışlarını anlamak için Hirshfeld yüzeyleri ve parmak izi diyagramları çizdirildi. Hesaplamalarda DFT B3LYP/6-311 baz seti kullanıldı.

Keywords

Epoksiisoindol, Yoğunluk Fonksiyoneli Teorisi, Hirshfeld Yüzeyi

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