Spectroscopic Characterizations and DFT Calculations of Olanzapine: Thermochemistry, HOMO-LUMO, FT-IR, MEP, and Hirshfeld Surface (HS) Analyses

Year 2024, Volume: 29 Issue: 3, 854 - 867, 31.12.2024

Fermin Ak , Mehmet Hanifi Kebiroglu

https://doi.org/10.53433/yyufbed.1413089

Abstract

Olanzapine (OZ) was investigated quantum chemically using the Density Functional Theory (DFT) approach, and its surface was analyzed spectrochemically. To obtain the optimized structure, which serves as the basis for all other calculations, the LanL2DZ basis set was used. The DFT method has been employed to investigate the analysis of the title compound, specifically focusing on its ground state, which corresponds to the minimum energy state. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy levels of the frontier orbitals were obtained. The energy gap between HOMO and LUMO orbitals was determined to be 3.937 eV. HOMO-LUMO band gap (BG) emphasizes that adequate charge transfer has occurred within the molecule. In this context, Molecular Electrostatic Potential (MEP) surface analysis was investigated, and thermochemical properties of OZ (C17H20N4S-molecular formula) were obtained and reported. The Hirshfeld surfaces including di, de, dnorm, shape index, curvedness, and fragment patch of C17H20N4S were pictured and discussed.

Keywords

FT-IR, Hirshfeld Surfaces, HOMO and LUMO, MEP, Olanzapine, Thermochemistry

Olanzapinin Spektroskopik Karakterizasyonları ve DFT Hesaplamaları: Termokimya, HOMO-LUMO, FT-IR, MEP ve Hirshfeld Yüzey (HS) Analizleri

Abstract

Olanzapin (OZ), Yoğunluk Fonksiyonel Teorisi (DFT) yaklaşımı kullanılarak kuantum kimyasal olarak incelenmiş ve yüzeyi spektrokimyasal olarak analiz edilmiştir. Diğer tüm hesaplamalara temel teşkil eden optimize edilmiş yapıyı elde etmek için LanL2DZ temel seti kullanılmıştır. DFT metodu, minimum enerji durumuna karşılık gelen taban duruma özel olarak odaklanarak söz konusu bileşiğin analizini araştırmak için çalışılmıştır. Sınır yörüngelerin en yüksek dolu moleküler yörünge (HOMO) ve en düşük boş moleküler yörünge (LUMO) enerji seviyeleri elde edilmiştir. HOMO ve LUMO yörüngeleri arasındaki enerji aralığı 3.937 eV olarak belirlenmiştir. HOMO-LUMO bant aralığı (BG), molekül içerisinde yeterli yük aktarımının gerçekleştiğini vurgulamaktadır. Bu kapsamda, Moleküler Elektrostatik Potansiyel (MEP) yüzey analizi incelenmiş ve OZ'un (C17H20N4S-moleküler formülü) termokimyasal özellikleri elde edilerek raporlanmıştır. C17H20N4S'nin di, de, dnorm, şekil indeksi, kavisliliği ve parça yamasını içeren Hirshfeld yüzeyleri resmedilmiş ve tartışılmıştır.

Keywords

FT-IR, Hirshfeld Yüzeyleri, HOMO ve LUMO, MEP, Olanzapin, Termokimya

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