A Procedure for Computing Hydrocarbon Strain Energies Using Computational Group Equivalents, with Application to 66 Molecules †
A Procedure for Computing Hydrocarbon Strain Energies Using Computational Group Equivalents, with Application to 66 Molecules †
复制标题
使用计算群当量计算碳氢化合物应变能的程序，适用于 66 个分子†
作者：
P. Rablen
本文提出了一种用计算基团当量直接计算烃类应变能的方法。在几个高水平的电子结构理论中提供了参数：W1 BD，G-4，CBS-APNO，CBS-QB 3和M062 X/6-31+G（2df，p）。作为说明的程序，应变能计算66烃，其中大多数是高度紧张。
A method is presented for the direct computation of hydrocarbon strain energies using computational group equivalents. Parameters are provided at several high levels of electronic structure theory: W1BD, G-4, CBS-APNO, CBS-QB3, and M062X/6-31+G(2df,p). As an illustration of the procedure, strain energies are computed for 66 hydrocarbons, most of them highly strained.
影响因子：
15
作者：
Wheeler, Steven E.;Houk, Kendall N.;Schleyer, Paul V. R.;Allen, Wesley D.
通讯作者：
Allen, Wesley D.