Akrilik Asit Moleküllerinin Kimyasal Reaktivitesinin Teorik İncelenmesi: STO-3G Temel Seti Kullanılarak UV-Vis, NMR ve FT-IR Spektroskopisi ile Bir DFT Çalışması

Year 2024, , 438 - 446, 31.08.2024

Fermin Ak , Mehmet Hanifi Kebiroglu

https://doi.org/10.53433/yyufbed.1350755

Abstract

Bu yazıda, akrilik asidin moleküler özelliklerini hesaplamak için kuantum hesaplamalı kimya yöntemleri çalışılmıştır. Yoğunluk Fonksiyonel Teorisi (DFT), akrilik asidin sınır orbitallerinin en yüksek dolu moleküler orbital (HOMO) ve en düşük boş moleküler orbital (LUMO) enerji seviyelerini hesaplamak için STO-3G temel setinde molekülü optimize etmek için kullanılmıştır. HOMO-LUMO orbitalleri arasındaki enerji aralığı 5.545 eV olarak hesaplanmıştır. Bu, enerji aralığının molekülün kimyasal aktivitesini yansıttığını göstermiştir. Bileşik; UV-Görünür, Nükleer Manyetik Rezonans (NMR) ve Fourier Dönüşümü Kızılötesi (FT-IR) spektroskopi yöntemleri ile karakterize edilmiştir.

Keywords

Akrilik Asit, FT-IR, HOMO ve LUMO, NMR, UV-Vis

Theoretical Investigation of the Chemical Reactivity of Acrylic Acid Molecules: A DFT Study with UV-Vis, NMR, and FT-IR Spectroscopy Using STO-3G Basis Set

Abstract

In this paper, quantum computational chemistry methods were employed to calculate the molecular characteristics of acrylic acid. Density Functional Theory (DFT) was used to optimize the molecule at the STO-3G basis set to calculate the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the frontier orbitals of acrylic acid. The energy gap between HOMO-LUMO orbitals was calculated to be 5.545 eV. This demonstrated that the energy gap reflects the chemical activity of the molecule. The compound was characterized by UV-Visible, Nuclear Magnetic Resonance (NMR), and Fourier Transform Infrared (FT-IR) spectroscopy methods.

Keywords

Acrylic Acid, FT-IR, HOMO and LUMO, NMR, UV-Vis

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