A spectroscopic study on new phthalonitrile derivative and itscomputational background: 4-[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzene-phthalonitrile
Yazarlar (5)
Hakkı Türker Akçay Recep Tayyip Erdogan University, Türkiye
Prof. Dr. Ufuk Çoruh Ondokuz Mayis Üniversitesi, Türkiye
Prof. Dr. Rıza BAYRAK Sinop Üniversitesi, Türkiye
Prof. Dr. Emre Menteşe Recep Tayyip Erdogan University, Türkiye
Ezequiel M. Vazquez Lopez Universidade De Vigo, İspanya
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2017) | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2017 |
| Cilt / Sayı / Sayfa | 1127 / 1 / 539–548 | DOI | 10.1016/j.molstruc.2016.08.016 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0022286016308468 | ||
| UAK Araştırma Alanları |
Anorganik Kimya
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| Özet |
| Heterocyclic phthalonitrile derivatives are important precursors in synthesis of new photoactive phthalocyanine compounds. In this study, novel phthalonitrile compound bearing triazole moiety was synthesized and characterized by using spectroscopic techniques such as FT-IR and NMR. The molecular structures of the title compound was analyzed crystallographically and compared with the structural parameters obtained computationally. The orbital energies, electronic absorptions, atomic charge parameters, vibrational frequencies, ground state transitions, 1H and 13C NMR chemical shifts and NBO analysis were computed by using DFT (Density Functional Theory) calculation and compared with the experimental results. |
| Anahtar Kelimeler |
| DFT | NBO | NMR | Phthalonitrile |
Science Direct
A spectroscopic study on new phthalonitrile derivative and itscomputational background: 4-[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzene-phthalonitrile
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 8 |
| Scopus | 8 |
| Google Scholar | 9 |