In this article, the vibrational spectra of 7-Methylcoumarin were reported and discussed. The Infrared and Raman spectra of 7-Methylcoumarin in solid state were recorded in the region 4000-400 cm-1 and 3500-50 cm-1, respectively. The ground state spectroscopic and structural data of 7-Methylcoumarin were calculated utilizing Density Functional Theory (DFT) employing B3LYP functional that contains 6-311++G(d,p) and cc-pVDZ basis sets. After than the geometry optimization was performed, the vibrational frequencies were calculated. Furthermore, the total energy distribution (TED) of the vibration mode was determined based on the fundamental vibrational modes. These calculations were performed with PQS program using scaled quantum mechanics (SQM) method.
7-Methylcoumarin DFT FT-IR and FT-Raman Molecular Structure and Vibrational spectra
Birincil Dil | İngilizce |
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Konular | Atomik, Moleküler ve Optik Fizik |
Bölüm | Makaleler |
Yazarlar | |
Yayımlanma Tarihi | 31 Aralık 2020 |
Gönderilme Tarihi | 14 Aralık 2020 |
Kabul Tarihi | 17 Aralık 2020 |
Yayımlandığı Sayı | Yıl 2020 Cilt: 2 Sayı: 2 |