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

Yıl 2019, Cilt: 9 Sayı: 1, 407 - 414, 01.03.2019

Erhan Öztürk Zeynep Turhan Irak Selçuk Gümüş

https://doi.org/10.21597/jist.457176

Cited By: 1

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

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