Computational Study of Doping in Dopamine with Halogens to Control Optical and Spectroscopic Properties
Yazarlar (6)
Ibrahim Isah Nasidi
Firat Üniversitesi Tip Fakültesi, Türkiye
Firat Üniversitesi Tip Fakültesi, Türkiye
Öğr. Gör. Dr. Cahit ÖREK Kastamonu Üniversitesi, Türkiye
Abdul Majid
University Of Gujrat, Pakistan
University Of Gujrat, Pakistan
Sayed M. Eldin Faculty Of Engineering & Technology, Mısır
Prof. Dr. Ömer Kayğılı Fırat Üniversitesi, Türkiye
Prof. Dr. Niyazi Bulut Fırat Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | ACS Omega (Q2) | ||
| Dergi ISSN | 2470-1343 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2023 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 26-05-2023 |
| Cilt / Sayı / Sayfa | 8 / 23 / 21074–21082 | DOI | 10.1021/acsomega.3c01946 |
| Makale Linki | http://dx.doi.org/10.1021/acsomega.3c01946 | ||
| UAK Araştırma Alanları |
Teorik Kimya
Biyokimya
Spektroskopi
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| Özet |
| In this research, a comprehensive study of dopamine was conducted using the theoretical first principles method due to its crucial importance as a hormone for the neurotransmission process in the animal body. Many basis sets and functionals were used for optimization of the compound to attain stability and find the appropriate energy point for the overall calculations. Then, the compound was doped with the first three members of the halogen family (fluorine, chlorine, and bromine) to analyze the effect of their presence in terms of change in their electronic properties, such as band gap and density of states, and spectroscopic parameters, such as nuclear magnetic resonance and Fourier transform infrared. It was found that the band gap of the system changes depending on the doping of halogens. |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 1 |
| Scopus | 1 |
| Google Scholar | 3 |