Spectroscopic investigations and quantum chemical computational study of E 4 methoxy 2 p tolylimino methyl phenol
Yazarlar (2)
Prof. Dr. Başak KOŞAR KIRCA Sinop Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (Q2) | ||
| Dergi ISSN | 1386-1425 Dergi Bilgileri (2011) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2011 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-01-2011 |
| Cilt / Sayı / Sayfa | 78 / 1 / 160–167 | DOI | 10.1016/j.saa.2010.09.016 |
| Makale Linki | http://apps.webofknowledge.com/full_record.do?product=UA&search_mode=GeneralSearch&qid=15&SID=N2PHr9GtJvTfxHUgNeq&page=1&doc=28 | ||
| UAK Araştırma Alanları |
Organik Kimya
|
||
| Özet |
| In this work the electronic structure of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol has been characterized by the B3LYP/6-31G(d) level by using density functional theory. The experimental infrared and electronic absorption spectra have been obtained and compared with the theoretically obtained ones. Molecular electrostatic potential map has been evaluated; natural bond orbital and frontier molecular orbitals analysis have been performed from the optimized geometry. The energetic behavior of the title compound has been examined in solvent media using polarizable continuum model. The non-linear optical properties have been computed with the same level of theory. In addition, the changes of thermodynamic properties have been obtained in the range of 100–500K. |
| Anahtar Kelimeler |
| Density functional theory | IR and UV-vis spectra | Natural bond orbital analysis | Non-linear optical properties | Schiff base |
Science Direct
Spectroscopic investigations and quantum chemical computational study of E 4 methoxy 2 p tolylimino methyl phenol
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 672 |
| Scopus | 690 |
| Google Scholar | 790 |