• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Group additivity values for estimating the enthalpy of formation of organic compounds: An update and reappraisal. 1. C, H, and O
【24h】

Group additivity values for estimating the enthalpy of formation of organic compounds: An update and reappraisal. 1. C, H, and O

机译：用于估计有机化合物形成焓的组加和值：更新和重新评估。 1. C，H和O

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

This study examines critically the present state and utility of the Benson additivity schemes for estimating the enthalpy of formation of organic compounds. Old and new group additivity values (GAV) for a wide variety of compounds containing C, H and O are described and are revised where appropriate. When new terms are proposed, or old ones significantly altered, the rationale for so doing is provided. Corrections for such items as cis-isomer effects, gauche interactions, ring strain energies, double-bond position, conjugation effects, steric hindrance in aromatic molecules, etc. are included and discussed. Also provided are the thermochemical consequences of functional group replacements, in which one group in a molecule is substituted by another, thus providing quick short cuts to estimating new Δ_fH~0 values. Results derived from the new additivity terms are consistent with those produced by computational chemistry methods in general use.
机译：这项研究批判性地检查了Benson可加性方案用于估计有机化合物形成焓的现状和实用性。描述了含有C，H和O的各种化合物的新旧基团加和值（GAV），并在适当情况下进行了修订。当提出新的术语或旧的术语发生重大变化时，将提供这样做的理由。包括并讨论了对诸如顺式异构体效应，gauche相互作用，环应变能，双键位置，共轭效应，芳族分子中的位阻等项的校正。还提供了官能团置换的热化学后果，其中分子中的一个基团被另一基团取代，从而为估算新的Δ_fH〜0值提供了快捷捷径。从新的可加性项中得出的结果与一般使用计算化学方法得出的结果一致。

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