Molecular Modellig Studies of an Epoxyisoindole Derivative Compound

Yıl 2018, , 189 - 199, 31.12.2018

Ersin Temel , Can Alaşalvar

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

Cited By: 1

Öz

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.

Anahtar Kelimeler

Epoxyisoindole, Density Functional Theory, Hirshfeld Surface

Epoksiisoindol Türevi bir Bileşiğin Moleküler Modelleme Çalışmaları

Öz

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.

Anahtar Kelimeler

Epoksiisoindol, Yoğunluk Fonksiyoneli Teorisi, Hirshfeld Yüzeyi

Kaynakça

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