TY  - JOUR
T1  - 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
TT  - Akrilik Asit Moleküllerinin Kimyasal Reaktivitesinin Teorik İncelenmesi: STO-3G Temel Seti Kullanılarak UV-Vis, NMR ve FT-IR Spektroskopisi ile Bir DFT Çalışması
AU  - Ak, Fermin
AU  - Kebiroglu, Mehmet Hanifi
PY  - 2024
DA  - August
DO  - 10.53433/yyufbed.1350755
JF  - Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi
JO  - YYUFBED
PB  - Van Yuzuncu Yıl University
WT  - DergiPark
SN  - 1300-5413
SP  - 438
EP  - 446
VL  - 29
IS  - 2
LA  - en
AB  - 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.
KW  - Acrylic Acid
KW  - FT-IR
KW  - HOMO and LUMO
KW  - NMR
KW  - UV-Vis
N2  - 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.
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UR  - https://doi.org/10.53433/yyufbed.1350755
L1  - https://dergipark.org.tr/en/download/article-file/3365860
ER  -