Time-dependent density functional theory study of UV/vis spectra of natural styrylpyrones

被引：12
作者：
Anouar, El Hassane [1 ]
Weber, Jean-Frederic F. [1 ]
机构：
[1] Univ Teknol MARA, Atta Ur Rahman Inst Nat Prod Discovery, Bandar Puncak Alam 42300, Selangor De, Malaysia
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2013年 / 115卷
关键词：
Styrylpyrones; UV/vis; TD-DFT; PCM; Excited states; MUSHROOM INONOTUS-XERANTICUS; ABSORPTION-SPECTRA; BIS-NORYANGONIN; AB-INITIO; PHELLINUS-LINTEUS; VISIBLE SPECTRA; FRUITING BODY; HISPIDIN; ANTIOXIDANT; DERIVATIVES;
D O I：
10.1016/j.saa.2013.06.114
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
Natural styrylpyrones isolated from fungi are known for various biological activities including antioxidant activity by scavenging free radicals. UV/vis spectra play an important role in elucidating chemical structures of these compounds via identification of chromophore units. With the aim of predicting the UV/vis spectra of a series of natural styrylpyrones, we tested TD-DFT, CIS and ZINDO methods in gas and in PCM solvent. The results showed that the individual or combined B3P86 and B3LYP hybrid functionals are suitable to predict the maximum wavelength absorption bands (lambda(max)) for styrylpyrones. The structure property relationship (SPR) study emphasized the role of (i) structural parameters (e.g., hydrogen bond and the length of conjugated double bonds) and (ii) electronic descriptors (e.g., ionization potential, electronic affinity, hardness and electrophilicity) in bathochromic and hypsochromic shifts of maximum wavelength absorption bands (lambda(max)) of styrylpyrone derivatives. (C) 2013 Elsevier B.V. All rights reserved.
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收藏
页码：675 / 682
页数：8
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