Vibrational (FT-IR and FT-Raman), NMR and quantum chemical investigations on 7-Methylcoumarin

Yusuf ERDOĞDU; Ömer DERELİ; Ebru KARAKAŞ SARIKAYA

Makale detayları

Vibrational (FT-IR and FT-Raman), NMR and quantum chemical investigations on 7-Methylcoumarin

Yazarlar:

Yusuf ERDOĞDU | Ömer DERELİ | Ebru KARAKAŞ SARIKAYA

Yayıncı:

Ozan ÜNSALAN

Dergi:

Journal of Spectroscopy and Molecular Sciences 2020 Vol.2 Issue 2, pp.51-64

Belge Tipi:

Makale

Yayın Tarihi:

12/2020

Belge Dili:

İngilizce

Document ID (Org No.):

2000497610

Sıklık:

İki Yıllık

eISSN:

2757-6523

Özet:

 

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.

Makale detayları

Vibrational (FT-IR and FT-Raman), NMR and quantum chemical investigations on 7-Methylcoumarin

Yazarlar: Yusuf ERDOĞDU | Ömer DERELİ | Ebru KARAKAŞ SARIKAYA

Yayıncı: Ozan ÜNSALAN

Dergi: Journal of Spectroscopy and Molecular Sciences 2020 Vol.2 Issue 2, pp.51-64

Belge Tipi: Makale

Yayın Tarihi: 12/2020

Belge Dili: İngilizce

Document ID (Org No.): 2000497610

Sıklık: İki Yıllık

eISSN: 2757-6523

Sayı

Yazarlar:

Yusuf ERDOĞDU | Ömer DERELİ | Ebru KARAKAŞ SARIKAYA

Yayıncı:

Ozan ÜNSALAN

Dergi:

Journal of Spectroscopy and Molecular Sciences 2020 Vol.2 Issue 2, pp.51-64

Belge Tipi:

Makale

Yayın Tarihi:

12/2020

Belge Dili:

İngilizce

Document ID (Org No.):

2000497610

Sıklık:

İki Yıllık

eISSN:

2757-6523