A DFT investigation of structure and spectroscopic properties of pyrazolo[4,3-e][1,2,4] triazine natural products

被引：12
|
作者：
Galasso, V. [1 ]
机构：
[1] Univ Trieste, Dipartimento Sci Chim, I-34127 Trieste, Italy
来源：
CHEMICAL PHYSICS LETTERS | 2009年 / 472卷 / 4-6期
关键词：
CYANOBACTERIUM NOSTOC-SPONGIAEFORME; PSEUDOMONAS-FLUORESCENS; ABSORPTION-SPECTRA; SOLVATION MODELS; VIOLET PIGMENT; ANALOGS; PURINE; TRANSITION; OXYGEN; DYES;
D O I：
10.1016/j.cplett.2009.03.020
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The controversial structural issue of a set of pyrazolo[4,3-e][1,2,4] triazine natural products with high antibiotic activity has been tackled with density functional theory calculations. The electronic structure of these nitrogen-rich drugs has been characterized by analyzing the (13)C NMR chemical shifts and UV-visible absorption spectra that are most sensitive to stereoelectronic factors. In particular, the remarkably changeable pattern of the pi -> pi(*) excitations accounts for the palette of bright colours exhibited by these compounds. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：237 / 242
页数：6
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