Molecular structure spectroscopic and quantum chemical studies of 1 3 3 trimethylspiro benzo f chromene 3 2 indoline
Yazarlar (5)
Abdullah M Asiri
Faculty Of Sciences, King Abdulaziz University, Suudi Arabistan
Faculty Of Sciences, King Abdulaziz University, Suudi Arabistan
Prof. Dr. Cem Cüneyt ERSANLI Sinop Üniversitesi, Türkiye
Prof. Dr. Onur ŞAHİN Sinop Üniversitesi, Türkiye
Muhammad Nadeem Arshad
Faculty Of Sciences, King Abdulaziz University, Suudi Arabistan
Faculty Of Sciences, King Abdulaziz University, Suudi Arabistan
Salem A Hameed
Faculty Of Sciences, King Abdulaziz University, Suudi Arabistan
Faculty Of Sciences, King Abdulaziz University, Suudi Arabistan
| 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 (2016) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2016 |
| Cilt / Sayı / Sayfa | 1111 / 1 / 108–117 | DOI | 10.1016/j.molstruc.2016.01.086 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022286016300862 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| In this work, synthesis, X-ray single crystal determination, nuclear magnetic resonance (1H NMR and 13C NMR), Ultraviolet–Visible (UV–vis), Fourier transform infrared spectroscopy (FT-IR) and quantum mechanical studies of the 1′,3′,3′-trimethylspiro[benzo[f]chromene-3,2′-indoline [(C23H21NO), TMSBCI] have been both experimentally and theoretically reported. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree-Fock (HF) and density functional theory (DFT) with the functional B3LYP using the 6–31G(d,p) as basis set. In addition to the optimized geometrical structures, atomic charges, molecular electrostatic potential (MEP) and natural bond orbital (NBO) have been investigated by using B3LYP/6–31G(d,p) level of the theoretical approximation for the title compound. The energetic behavior of TMSBCI has … |
| Anahtar Kelimeler |
| DFT | NMR | Photochromism | Spiropyran | Thermochromism | UV-vis |
Science Direct
Molecular structure spectroscopic and quantum chemical studies of 1 3 3 trimethylspiro benzo f chromene 3 2 indoline
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 18 |
| Scopus | 19 |
| Google Scholar | 21 |