Theoretical and experimental spectroscopic studies, XPS analysis, dimer interaction energies and molecular docking study of 5-(adamantan-1-yl)-N-methyl-1,3,4-thiadiazol-2-amine
Yazarlar (7)
Lamya H. Al-Wahaibi Princess Nourah Bint Abdulrahman University, Suudi Arabistan
Y. Sert Yozgat Bozok University, Türkiye
F. Ucun
Süleyman Demirel Üniversitesi, Türkiye
Süleyman Demirel Üniversitesi, Türkiye
Nora H. Al-Shaalan
Princess Nourah Bint Abdulrahman University, Suudi Arabistan
Princess Nourah Bint Abdulrahman University, Suudi Arabistan
A. Alsfouk
Princess Nourah Bint Abdulrahman University, Suudi Arabistan
Princess Nourah Bint Abdulrahman University, Suudi Arabistan
A. A. El-Emam Mansoura University, Mısır
Prof. Dr. Mustafa KARAKAYA Sinop Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Physics and Chemistry of Solids (Q2) | ||
| Dergi ISSN | 0022-3697 Dergi Bilgileri (2019) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2019 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-12-2019 |
| Cilt / Sayı / Sayfa | 135 / 1 / 109091–0 | DOI | 10.1016/j.jpcs.2019.109091 |
| Makale Linki | http://dx.doi.org/10.1016/j.jpcs.2019.109091 | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
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| Özet |
| This research relates to the molecular structure, electronic properties and IR, Raman and XPS analyses of the potential chemotherapeutic agent namely, 5-(adamantan-1-yl)-N-methyl-1,3,4-thiadiazol-2-amine. Another purpose is to explore the structural stabilities and consistencies and, to assess the stable interaction energy and intermolecular hydrogen bond geometry for its dimeric structure. The monomer and dimer optimizations of the molecule have been calculated by the DFT method using various functionals such as B3LYP, B3PW91, mPW1PW91 and M06-2X. Although the minimum energy optimization was calculated at the B3LYP functional, the BSSE-corrected and uncorrected interaction energies of the dimer structure were more effectively obtained with the M062X functional. This assured us a test of the efficiency of M06-Class functional calculations on intermolecular interactions of strongly bound … |
| Anahtar Kelimeler |
| Adamantane derivative | Density functional theory | M06-class functional method | Vibrational spectroscopy |
Science Direct
Theoretical and experimental spectroscopic studies, XPS analysis, dimer interaction energies and molecular docking study of 5-(adamantan-1-yl)-N-methyl-1,3,4-thiadiazol-2-amine
| Atıf Sayıları | |
| Web of Science | 13 |
| Scopus | 13 |
| Google Scholar | 16 |