By the functional B3LYP and M05-2X of DFT and in two bases set, more and more extended (6-311G and 6-311G (d, p)), theoretical study of antioxidant properties of four hyd'/> Quantum Chemical Studies of Some Hydrazone Derivatives
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Computational Chemistry >Quantum Chemical Studies of Some Hydrazone Derivatives
【24h】

Quantum Chemical Studies of Some Hydrazone Derivatives

机译：某些Hy衍生物的量子化学研究

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

style="text-align:justify;"> By the functional B3LYP and M05-2X of DFT and in two bases set, more and more extended (6-311G and 6-311G (d, p)), theoretical study of antioxidant properties of four hydrazones was carried out. The calculations made concern the geometrical, spectroscopic and electronic parameters of the molecules. Analysis of the results relating to the geometrical parameters was carried out by calculating interatomic distances, relative errors between calculated values and those obtained experimentally by X-ray diffraction found in the literature. The 13C NMR spectra were calculated by GIAO (Gauge Including Atomic Orbitals) methods, and the results were subjected to statistical analysis by calculating Mean Absolute Deviation (MAD), Root Mean. Square (RMS) and the correlation coefficient (R2), in comparison with experimental spectra. The analysis of the results of calculations of various electronic parameters (hardness (η), softness (S), electronegativity (χ), electrophile index (ω), energy gap (HOMO-LUMO)) reveals that, overall, the methods M05-2X/6-311G (d, p) and B3LYP/6-311G (d, p) found that (R) - (?) - carvone salicylhydrazone (N2) is the most antioxidant molecule of the four molecules and also classify them according to their stability. This confirms the results obtained on the antitrypanosomal activity, the toxicity, the cytotoxicity and the selectivity of the synthesized compounds. class="__kindeditor_paste__" style="position:absolute;width:1px;height:1px;overflow:hidden;left:-1981px;top:80px;white-space:nowrap;"> class="sym " style="box-sizing:border-box;outline:0px;width:484px;margin-bottom:24px;color:#555555;border-width:thin;border-style:solid;border-color:initial;background-color:#F0F8FF;font-family:Simsun;empty-cells:show;font-size:14px;"> style="box-sizing:border-box;outline:0px;border-width:1px 0px 0px;border-right-style:initial;border-bottom-style:initial;border-left-style:initial;border-right-color:initial;border-bottom-color:initial;border-left-color:initial;border-image:initial;border-top-style:solid;border-top-color:#DDDDDD;background-color:#F7F7F7;"> id="sym" style="box-sizing:border-box;outline:0px;border-width:1px thin thin 1px;border-style:solid;border-top-color:#DDDDDD;border-right-color:initial;border-bottom-color:initial;border-left-color:#DDDDDD;border-image:initial;font-size:14px;color:#4F4F4F;line-height:22px;padding:8px;background-color:white;"> ?
机译：style =“ text-align：justify;”>通过DFT的功能性B3LYP和M05-2X并在两个基本集合中进行了越来越多的扩展（6-311G和6-311G（d，p）），进行了理论研究进行了四个的抗氧化性能的测定。计算涉及分子的几何，光谱和电子参数。通过计算原子间距离，计算值之间的相对误差以及通过文献中发现的X射线衍射实验获得的相对误差，对与几何参数有关的结果进行了分析。用GIAO（包括原子轨道的量规）方法计算 13 C NMR谱，并通过计算平均绝对偏差（MAD），均方根对结果进行统计分析。平方（RMS）和相关系数（R 2 ），与实验光谱进行比较。各种电子参数（硬度（η），柔软度（S），电负性（χ），亲电指数（ω 2 ）是这四个分子中最抗氧化的分子，并根据其稳定性进行分类。这证实了在合成的化合物的抗锥虫活性，毒性，细胞毒性和选择性方面获得的结果。 class =“ __ kindeditor_paste__” style =“ position：absolute; width：1px; height：1px; overflow：hidden; left：-1981px; top：80px; white-space：nowrap;”> class =“符号” style =“ box-sizing：border-box; outline：0px; width：484px; margin-bottom：24px; color：＃555555; border-width：thin; border-style：solid; border-color： initial; background-color：＃F0F8FF; font-family：Simsun; empty-cells：show; font-size：14px;“> style =” box-sizing：border-box; outline：0px; border-width：1px 0px 0px; border-right-style：initial; border-bottom-style：initial; border-left-style：initial ; border-right-color：initial; border-bottom-color：initial; border-left-color：initial; border-image：initial; border-top-style：solid; border-top-color：#DDDDDD; background- color：＃F7F7F7;“> id =” sym“ style =” box-sizing：border-box; outline：0px; border-width：1px thin thin 1px; border-style：solid; border-top-color： #DDDDDD; border-right-color：initial; border-bottom-color：initial; border-left-color：#DDDDDD; border-im age：initial; font-size：14px; color：＃4F4F4F; line-height：22px; padding：8px; background-color：white;“>吗？

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号