A hypothetical study on the structural properties of limonene compounds using semi-empirical (PM3) method with arguslab software

Year 2024, Volume: 7 Issue: 2, 157 - 164, 31.12.2024

Özlem İşcan

https://doi.org/10.46239/ejbcs.1558302

Abstract

Limonene, in its racemic form (+/-), is a naturally occurring cyclic monoterpene and the primary component of citrus peel oil, known for its chemopreventive (cancer-preventive) and antitumor properties. Conformational analysis and geometric optimization of specific limonene derivatives (limonene, carvone, and 4-Methyl-beta-methylenecyclohex-3-en-1-ethyl acetate) were initially performed using ArgusLab 4.0.1 software with PM3 semi-empirical quantum mechanical calculations. Geometries, geometric, and thermodynamic parameters of the compounds were obtained based on their most stable conformations. The geometry energies of the compounds were found to be 62.2637567520 au, -52.6142315455 au, and -84.0390055928 au, respectively. The optimized compounds' HOMO-LUMO frontier orbital energies, molecular electrostatic potential (MEP), solvent surface distribution, UV spectrum values, ZDO and Mulliken charges, as well as dipole moment values, were also calculated using ArgusLab 4.0.1 software.

Keywords

ArgusLab, Limonene, PM3, Carvone, HOMO-LUMO, UV

Arguslab Yazılımı ile Yarı-Empirik (PM3) Metodu Kullanılarak Limonen Bileşiklerinin Yapısal Özellikleri Üzerine Hipotetik Bir Çalışma

Abstract

Limonen, rasemik formda (+/-), doğal olarak oluşan bir döngüsel monoterpen olup, turunçgil kabuğu yağının birincil bileşenidir ve kemopreventif (kanser önleyici) ve antitümör özellikleriyle bilinir. Belirli limonen bileşiklerinin konformasyon analizi ve geometrik optimizasyonu, ArgusLab 4.0.1 yazılımında PM3 yarı-empirik kuantum mekanik hesaplamaları kullanılarak gerçekleştirilmiştir. Bileşiklerin en kararlı yapıları kullanılarak geometrileri, geometrik ve termodinamik parametreleri elde edilmiştir. Optimizasyonu yapılan bileşiklerin HOMO-LUMO sınır orbital enerjileri, moleküler elektrostatik potansiyeli (MEP), çözücü yüzey dağılımı ve UV spektrumu değerleri de hesaplanmıştır.

Keywords

ArgusLab, Limonen, Karvon, PM3, HOMO-LUMO, UV

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