Investigation of Structural, Electronic and Spectroscopic Properties of Novel 5-(Diethylamino)-2-[((2-mercapto-1H-benzo[d]imidazol-5-yl)imino)methyl]phenol

Year 2019, Volume: 12 Issue: 2, 990 - 1007, 31.08.2019

Hilal Medetalibeyoğlu , Faruk Kardaş , Murat Beytur , Onur Akyıldırım

https://doi.org/10.18185/erzifbed.532520

Abstract

In this article, the structural parameters(dihedral angles, bond lengths
and bond angles), HOMO (the highest occupied molecular orbital) and LUMO (the
lowest unoccupied molecular orbital) energies, vibrational frequencies,
thermodynamic and electronic properties (thermal capacity, rotation constants,
entropy, total energy, electronegativity, electron affinity, chemical softness
and hardness), Mulliken atomic charges and ¹³C-¹H NMR
chemical shift values of novel 5-(diethylamino)-2-[((2-mercapto-1H-benzo[d]imidazol-5-yl)imino)methyl]phenol have been calculated by using
Gaussian09W program. The spectroscopic and geometric parameters of the molecule
in the ground state have been performed by using density functional method
(B3LYP/B3PW91) and Hartree-Fock (HF) with the 6-311++G(d) basis set. However,
theoretical vibration frequencies are compared with experimental results
obtained vibrational frequencies.

Yeni 5-(Dietilamino)-2-[((2-merkapto-1H-benzo[d]imidazol-5-il)imino)metil]fenol Bileşiğinin Yapısal, Elektronik ve Spektroskopik Özelliklerinin İncelenmesi

Abstract

Bu makalede, yeni 5-(dietilamino)-2-[((2-merkapto-1H-benzo[d]imidazol-5-il)imino)metil]fenol bileşiğinin yapısal parametreleri (dihedral açıları, bağ uzunlukları ve bağ açıları), HOMO (en yüksek dolu moleküler orbital) ve LUMO (en düşük boş moleküler orbital) enerjileri, titreşim frekansları, termodinamik ve elektronik özellikleri (termal kapasite, dönme sabitleri, entropi, toplam enerji, elektronegativite, elektron ilgisi,  kimyasal yumuşaklık ve sertlik), Mulliken atomik yükleri ve 13C-1H NMR kimyasal kayma verileri Gaussian09W programı kullanılarak hesaplanmıştır. Molekülün spektroskopik ve geometrik parametreleri yoğunluk fonksiyoneli metodu (B3LYP/B3PW91)  ve Hartree-Fock (HF) metodu kullanılarak 6-311++G(d,p) baz seti ile gaz fazında temel halde hesaplamalar gerçekleştirilmiştir. Bununla birlikte infrared spektroskopisi ve 13C-1H NMR kimyasal kayma değerleri deneysel değerler ile karşılaştırılmıştır.

Keywords

Schiff bazı, B3LYP, B3PW91

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