Quantum Chemical Calculations on Fentanyl Used as Potent Analgesic

Basit Öğe Kaydı
dc.authorid0000-0002-4637-1734en_US
dc.authorid0000-0001-7034-2725en_US
dc.authorid0000-0003-2537-8117en_US
dc.contributor.authorSerin, Sümeyya
dc.contributor.authorUtku, Tuğba
dc.contributor.authorKaya, Gülsen
dc.date.accessioned2022-05-05T12:15:44Z
dc.date.available2022-05-05T12:15:44Z
dc.date.issued2021en_US
dc.departmentMTÖ Üniversitesien_US
dc.description.abstractThis current study dealt with the quantum chemical analysis on fentanyl compound, which is a potent synthetic analgesic. First of all, the geometry optimizations were carried out via Density Functional Theory (DFT) and Hartree-Fock (HF) methods in both the gas and the water phase. The B3LYP functional and the HF method were used with the 6-31G (d,p) and 6-31++G (d,p) basis sets. Computed structural parameters were compared with the data available in the literature and consistent results were obtained for all four different methodologies. Charge distributions of each atom of fentanyl were obtained by Mulliken and natural population analysis. Accompanied by calculated molecular descriptors, the results of frontier molecular orbital (FMO) analysis and natural bond orbital (NBO) analysis were reported. Finally, molecular electrostatic potential (MEP) analysis has been performed to estimate reactive sites for electrophilic and nucleophilic attack. Total density, ESP, MEP, and contour maps were visualized at B3LYP/6-31++G (d,p) level of theory.en_US
dc.identifier.citationSerin, S. , Utku, T. & Kaya, G. (2021). Quantum Chemical Calculations on Fentanyl Used as Potent Analgesic . NATURENGS , 2 (2) , 62-75 . DOI: 10.46572/naturengs.1022735en_US
dc.identifier.doi10.46572/naturengs.1022735
dc.identifier.endpage75en_US
dc.identifier.isbn2717-8013
dc.identifier.issue2en_US
dc.identifier.startpage62en_US
dc.identifier.urihttps://dergipark.org.tr/tr/pub/naturengs/issue/62939/1022735
dc.identifier.urihttps://hdl.handle.net/20.500.12899/1057
dc.identifier.volume2en_US
dc.language.isoenen_US
dc.publisherMalatya Turgut Özal Üniversitesien_US
dc.relation.ispartofNATURENGSen_US
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Başka Kurum Yazarıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectFentanylen_US
dc.subjectDFTen_US
dc.subjectAtomic Chargesen_US
dc.subjectNBOen_US
dc.subjectHOMO-LUMOen_US
dc.titleQuantum Chemical Calculations on Fentanyl Used as Potent Analgesicen_US
dc.typeArticleen_US

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
Küçük Resim
İsim:
Makale Dosyası.pdf
Boyut:
422.43 KB
Biçim:
Adobe Portable Document Format
Açıklama:
Makale Dosyası
İndir
Lisans paketi
Listeleniyor 1 - 1 / 1
Küçük Resim Yok
İsim:
license.txt
Boyut:
1.44 KB
Biçim:
Item-specific license agreed upon to submission
Açıklama:
İndir

Koleksiyon

Naturengs Mühendislik ve Doğa Bilimleri Dergisi