Molecular structure, vibrational and 13C NMR spectra of two ent-kaurenes spirolactone type diterpenoids rabdosinate and rabdosin B: A combined experimental and density functional methods

被引：3

作者：

Wang, Tao ^{[1
]}

Wang, Xueliang ^{[1
]}

机构：

[1] Heze Univ, Dept Chem & Chem Engn, Heze 274015, Peoples R China

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2015年 / 135卷

基金：

中国国家自然科学基金;

关键词：

6,7-Seco-ent-kaurenes spirolactone type diterpenoids; DFT; Molecular electrostatic potential; Frontier molecular orbitals; CHEMICAL-SHIFTS; POTENTIALS; HOMO;

D O I：

10.1016/j.saa.2014.07.044

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The title compounds, rabdosinate and rabdosin B, were isolated from the leaves of Isodon japonica, and characterized by IR-NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO-13C) chemical shift values of the title compounds have been calculated by using DFT/B3LYP method with 6-311++G(d,p) basis set. In addition, obtained results were related to the linear regression of experimental 13C NMR chemical shifts values. The integral equation formalism polarized continuum model (IEFPCM) was used in treating chloroform solvation effects on optimized structural parameters and 13C chemical shifts. Besides, molecular electrostatic potential (MEP), HOMO-LUMO analysis were performed by the B3LYP method. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：568 / 575

页数：8