Epinephrine Compound: Unveiling Its Optical and Thermochemical Properties via Quantum Computation Methods
Küçük Resim Yok
Tarih
2023
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Iranian Chemical Science and Technologies Association
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
This study employs Density Functional Theory (DFT) methodology to comprehensively investigate the structural and physicochemical characteristics of epinephrine, a molecule of physiological relevance. By employing DFT approaches, a more precise description of epinephrine's structure and properties is achieved compared to prior studies. A detailed examination of epinephrine's structure and various properties, such as the Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), Band Gap (BG), Density of States (DOS), Fourier-Transform Infrared Spectroscopy (FT-IR), Ultraviolet (UV) absorption, and Natural Bond Orbital (NBO) analysis. Furthermore, we explore non-covalent interactions (NCI) through the examination of Reduced Density Gradient (RDG) and Molecular Electrostatic Potential (MEP) maps. Incorporating FT-IR results, we delve into the vibrational properties of epinephrine, highlighting C-H vibrations at 3700, 3176.20, and 2986.14 cm-1, along with specific vibrational modes of the benzene ring at 1558.43 and 1461.14 cm-1. Additionally, we provide a comprehensive analysis of epinephrine's thermochemical properties at temperatures ranging from 100 to 200 K under constant pressure conditions (1 atm), including optical transitions. This comprehensive investigation enhances our understanding of epinephrine's structure and properties, paving the way for a more profound comprehension of its biological and pharmacological significance. © 2023, Iranian Chemical Science and Technologies Association. All rights reserved.
Açıklama
Anahtar Kelimeler
Epinephrine, Nci, Optical Properties, Physicochemical, Rdg, Thermochemistry
Kaynak
Chemical Review and Letters
WoS Q Değeri
Scopus Q Değeri
Q3
Cilt
6
Sayı
4
