EN
TR
THEORETICAL CALCULATİONS AND HIRSHFELD SURFACE ANALYSIS OF A PYROZOLE-DERIVED COMPOUND
Abstract
The basis of this study is based on theoretical calculations of a pyrazole group compound. Theoretical calculations of the compound, whose molecular structure was previously illuminated with X-rays (Wang et al., 2005), were made and compared with experimental results. In order to reach the lowest energy stable state of the compound, the molecule was optimized with the Hartree Fock (HF) method and Density Function Theory (DFT)/B3LYP and B3PW91 methods and 6-311(d,p) and 6-311++(d,p) basis sets. It was determined that the molecular structure had the lowest energy state by the B3LYP method, one of these methods. In order to determine the regions where the molecule is reactive, molecular electrostatic potential maps, charge analyzes and Fukui functions were determined and the results were compared. Additionally, Hirshfeld surface analysis was performed to determine the interactions in the molecule and the results were discussed.
Keywords
Kaynakça
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Ayrıntılar
Birincil Dil
Türkçe
Konular
Elektrokimyasal Teknolojiler , Malzeme Bilimi ve Teknolojileri , Kimya Mühendisliği (Diğer) , Elektronik,Optik ve Manyetik Malzemeler , Malzeme Mühendisliği (Diğer)
Bölüm
Araştırma Makalesi
Yazarlar
Yayımlanma Tarihi
3 Haziran 2024
Gönderilme Tarihi
20 Kasım 2023
Kabul Tarihi
15 Mayıs 2024
Yayımlandığı Sayı
Yıl 1970 Cilt: 27 Sayı: 2
APA
Özdemir Tarı, G. (2024). PİRAZOL TÜREVI BİR BİLEŞİĞİN KURAMSAL HESAPLAMALARI VE HİRSHFELD YÜZEY ANALİZİ. Kahramanmaraş Sütçü İmam Üniversitesi Mühendislik Bilimleri Dergisi, 27(2), 447-458. https://doi.org/10.17780/ksujes.1393553
Cited By
Hidrazin Türevi Bir Schiff Baz Bileşiğinin DFT ve in Silico ADME/T Hesaplamaları
Karadeniz Fen Bilimleri Dergisi
https://doi.org/10.31466/kfbd.1692215