首页> 外文期刊>Journal of Organometallic Chemistry >Novel application of quantum chemical investigation in terms of substituent parameters: Statistical comparison of dual and single substituent parameter treatments
【24h】

Novel application of quantum chemical investigation in terms of substituent parameters: Statistical comparison of dual and single substituent parameter treatments

机译:量子化学研究在取代基参数方面的新应用:双取代基参数和单取代基参数处理的统计比较

获取原文
获取原文并翻译 | 示例
           

摘要

The correlation analysis of Mulliken charge (Q(M)) calculated by using density functional theory (B3LYP/STO-3G) calculations of I(4-azido-5-hydroxymethyl-tetrahydro-selenophen-2-ylmethyl)-5-substituted-1H-pyrimidine-2,4-dione, were done by using mono substituent parameter (Hammett's model), and dual substituent parameter (Taft's, Reynolds', and Swain's models). The dual substituent parameter correlations of the Q(M) data gave no significant improvement over single parameter correlations, the best correlation observed with the Taft's Model as compared with the Swain's and Reynolds' Models, respectively. The correlation analysis of Mulliken charge can be used successfully to demonstrate the existence or absence of the interaction between the oxygen of the carbonyl group and selenium atom. (C) 2007 Elsevier B.V. All rights reserved.
机译:使用密度泛函理论(B3LYP / STO-3G)计算I(4-叠氮基-5-羟甲基-四氢硒代苯-2-基甲基)-5-取代的-的Mulliken电荷(Q(M))的相关性分析通过使用单取代基参数(Hammett模型)和双取代基参数(Taft,Reynolds和Swain模型)完成1H-嘧啶-2,4-二酮。 Q(M)数据的双取代基参数相关性没有比单参数相关性有显着改善,分别是与Tain模型和Swain模型和Reynolds模型相比,Taft模型具有最佳相关性。 Mulliken电荷的相关分析可以成功地证明羰基的氧与硒原子之间相互作用的存在与否。 (C)2007 Elsevier B.V.保留所有权利。

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