학술논문
Molecular structure and vibrational bands and 13 C chemical shift assignments of both enmein-type diterpenoids by DFT study.
Document Type
Article
Author
Source
Subject
*NUCLEAR vibrational states
*CHEMICAL shift (Nuclear magnetic resonance)
*DITERPENES
*NATURAL products
*DENSITY functional theory
*VIBRATIONAL spectra
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Language
ISSN
1386-1425
Abstract
Highlights: [•] Two enmein-type diterpenoids were isolated from natural product. [•] Calculated 13 CNMR have been compared with experimental values. [•] Simulated and observed vibrational spectra are agreed well. [•] The HOMO–LUMO energy gap of epinodosinol and epinodosin are 6.53eV and 4.92eV. [•] The molecular electrostatic potential is calculated and the corresponding graphs are drawn. [ABSTRACT FROM AUTHOR]