(E)-2-((Fenilimino)metil) Fenol Molekülünün Teorik Olarak İncelenmesi

Öz

Bu çalışmada, (E)-2-((fenilimino)metil)fenol molekülünün 3D geometrisi ve elektronik yapısı hakkında bilgi edinmek için kuantum kimyasal hesaplamaları B3LYP/6-31++G(d,p) seviyesinde Yoğunluk Fonksiyonel Teorisi kullanılarak taban durumunda hesaplandı. Optimize edilmiş moleküler yapının tek bağ etrafında dönerek toplam enerjinin taranmasıyla konformasyonları bulundu. En çok ve en az kararlı konformasyonların 3 boyutlu elektrostatik potansiyel haritaları çıkartıldı. Bu konformasyonel yapıların en yüksek dolu moleküler orbital (HOMO), en düşük boş moleküler orbitallerin (LUMO) enerjileri, elektronik ve moleküler özellikleri hesaplandı. Ek olarak, lineer olmayan optik özellikleri (NLO) incelendi.

Anahtar Kelimeler

• (E)-2-((Fenilimino)metil)fenol,HOMO-LUMO enerjileri,yoğunluk fonksiyonel teorisi,elektronik özellikler,konformasyon,konformasyon

Theoretical Investigation of (E)-2-((Phenylimino)methyl)phenol Molecules

Öz

In this work, quantum chemical calculations were computed in the base state using Density Functional Theory at the level of B3LYP/6-31++G(d,p) to obtain information about the 3D geometry and electronic structure of the (E)-2- ((phenylimino)methyl)phenol molecule. Conformations were found by scanning the total energy by rotating around the single bond of the optimized molecular structure. Three-dimensional electrostatic potential maps of the most and least stable conformation were deduced. These conformational structures have calculated the highest filled molecular orbital (HOMO), lowest empty molecular orbitals (LUMO) energies, electronic and molecular properties. In addition, nonlinear optical properties (NLO) were investigated.

Anahtar Kelimeler

• (E)-2-((Phenyimino)methyl)phenol,density functional theory,HOMO-LUMO energies,electronic properties,conformation

Kaynakça

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