AI Summary & Key Takeaways
AI InsightIn 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 Key Takeaways
Abstract
In this study, the ground state of 3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1,2-dimethylpyridinium iodide [ C 9 H 13 IN 2 O 3 ] (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.
Özet
Bu çalı şmada, 3-hidroksi-4-hidroksiiminometil-5-hidroksimetil-1,2-dimetilpiridinyum iyodid (1A) [ C 9 H 13 IN 2 O 3 ] 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 g az 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 (p olarizebilite ve anizotropik polarizebilite), mulliken atomik yükler populasyon analizi, entalpi, gibbs serbest enerjileri ve entropi gibi termodinamik özellikleri hesaplandı.