Spectroscopic, Hirshfeld surface, X-ray diffraction methodologies and local & global chemical activity calculations of 5-(2-methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile
Yazarlar (4)
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Prof. Dr. Cem Cüneyt ERSANLI Sinop Üniversitesi, Türkiye
Dr. Öğr. Üyesi Günay Kaya Kantar Recep Tayyip Erdoğan Üniversitesi, Türkiye
Prof. Dr. Selami Şaşmaz Recep Tayyip Erdoğan Üniversitesi, Türkiye
| 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 (2019) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Ingilizce | Basım Tarihi | 04-2019 |
| Cilt / Sayı / Sayfa | 1181 / 0 / 25–37 | DOI | 10.1016/j.molstruc.2018.12.072 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2018.12.072 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| The new compound of 5-(2-Methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile was synthesized and structure was characterized by using XRD, FT-IR and NMR techniques. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-31 + G(d) basis set. Theoretical calculations help to obtaining detailed information about chemical activity, electrophilic/nucleophilic nature, molecular and chemical properties that can not be obtained by experimental ways. Accordingly, molecular electrostatic potential, hardness/softness parameters, net charges analyses were investigated to gain electrophilic/nucleophilic nature of molecule. Also, the electron density based local reactivity descriptors such as Fukui functions were discussed with regard to electrophilic/nucleophilic nature. The results from natural bond orbital analysis were analyzed interms of the … |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 51 |