Molecular Structure and Spectral (FT-IR, Raman) Investigations of 3-Aminocoumarin
Küçük Resim Yok
Tarih
2016
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pleiades Publishing Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The molecular structure of 3-Aminocoumarin was determined by conformational analysis. Conformational space was scanned by conformer distribution option of Spartan 08 program package using Merck Molecular Force Field (MMFF) method. Then obtained conformers were optimized by B3LYP/6-311++G(d, p) and B3LYP/6-311G(d, p) levels of Density Functional Theory. As a result of these calculations, only one conformer was determined. Vibrational frequencies of this conformer were calculated by Gaussian 03 program package using the same levels of geometry optimizations. The FT-IR and Raman spectra of 3-Aminocoumarin were recorded and compared with the calculated values. Consequently, a good agreement between experimental and the calculated values were founded. Molecular electrostatic potentials (MEPs), HOMO-LUMO energies, thermodynamic properties and Mulliken atomic charges were also covered in this study.
Açıklama
Anahtar Kelimeler
[Keyword Not Available]
Kaynak
Optics And Spectroscopy
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
120
Sayı
5
