The electronic and spectroscopic investigation of ( +/- )- Dasycarpidone
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Dosyalar
Tarih
2020
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
(+/-)-Dasycarpidone ((1R,5S)-12-ethyl-2-methyl-1,2,3,4,5,7-hexahydro-6H-1,5-methanoazocino[4,3-b]indol-6one) was investigated by using the quantum chemical calculations. All DFT-based analyses were performed by B3LYP, B3LYP-GD3BJ, and M06HF functionals. In addition to the structural and spectroscopic verification of the compound, the solvent effect on the electronic and physical properties was investigated in CHCl3 phase. HOMO& LUMO plots were visualized to represent the reactive site of the compound. NBO results revealed that the resonance interactions (n ->pi*) are a great role contributed to the lowering of the stabilization energy. 2009 Elsevier Ltd. All rights reserved.
Açıklama
Anahtar Kelimeler
(+/-)-Dasycarpidone, IR, NMR, Intramolecular Interactions, Chemical Reactivity, Ft-Ir, Synthetic Applications, Nmr, Nbo, 2-(1,3-Dithian-2-Yl)Indoles, Thermochemistry, Alkaloids, Hardness, States, B3lyp
Kaynak
Vibrational Spectroscopy
WoS Q Değeri
Q2
Scopus Q Değeri
Q3
Cilt
111
