Bu
çalışmada, 3-hidroksi-4-hidroksiiminometil-5-hidroksimetil-1,2-dimetilpiridinyum
iyodid (1A) [C9H13IN2O3] molekülünün üç boyutlu moleküllerin yaklaşık geometrileri
GaussView programında çizilip GAUSSIAN 09 programında Yoğunluk Fonksiyonu teorisi/ Becke-3- Lee-Yang-Parr (DFT/B3LYP)
metodunda LanL2DZ temel setinde teorik olarak gaz fazında ve taban durumunda hesaplandı. 1A molekülünün geometrik yapısını belirleyip
titreşim özellikleri incelendi. Ek olarak moleküler sınır orbital (HOMO ve
LUMO) enerjileri hesaplandı ve bu enerjilerden belirlenen elektronik özellikler
(dipol moment, toplam enerji, elektronegatiflik, kimyasal sertlik ve kimyasal yumuşaklık),
lineer olmayan optik özellikler (polarizebilite
ve anizotropik polarizebilite), mulliken atomik yükler populasyon analizi,
entalpi, gibbs serbest enerjileri ve entropi gibi termodinamik özellikleri hesaplandı.
3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1 2-dimethylpyridinium iodide DFT/B3LYP HOMO ve LUMO enerjileri.
In this study, the ground state of 3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1,2-dimethylpyridinium
iodide [C9H13IN2O3] (1A) molecule of the theoretical molecular structure were performed
by using Gaussian 09 program. B3LYP levels of density functional theory with
the LanL2DZ basis set have been used to perform above-mentioned calculations. The
molecular structure of 1A molecule was determined and the vibrational
properties were investigated. In addition, the molecular
frontier orbital (HOMO-LUMO) energies, the electronic properties (total energy, dipole
moment, electronegativity, chemical hardness and softness), nonlinear optical
(the mean polarizability (<α>) and the anisotropy of the polarizability
(Δα)) properties, Mulliken atomic charges and thermodynamic
parameters were investigated using DFT quantum chemical calculations.
3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1 2-dimethylpyridinium iodide DFT/B3LYP HOMO and LUMO energies
Subjects | Metrology, Applied and Industrial Physics |
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Journal Section | Research Articles |
Authors | |
Publication Date | June 1, 2017 |
Submission Date | July 28, 2016 |
Acceptance Date | March 30, 2017 |
Published in Issue | Year 2017 Volume: 21 Issue: 3 |
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.