IMOMO(G2MS): A New High-Level G2-Like Method for Large Molecules and Its Applications to Diels−Alder Reactions
IMOMO(G2MS): A New High-Level G2-Like Method for Large Molecules and Its Applications to Diels−Alder Reactions
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IMOMO(G2MS)：一种新的高水平类 G2 大分子方法及其在 Diels−Alder 反应中的应用
DOI：
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发表时间：
1997
期刊：
影响因子：
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通讯作者：
K. Morokuma
中科院分区：
文献类型：
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作者：
R. Froese;S. Humbel;M. Svensson;K. Morokuma
一种新的和更便宜的G2型方法，G2 MS，它可以用于精确的能量预测高达7至8个原子已被提出和测试对标准G2数据集。结果与其他G2方法比较。G2 MS方法执行相关性和基组效应的外推，而集成MO+MO（IMOMO）方法提供从小模型到大的真实的系统的电子和空间效应的外推。因此，使用G2 MS作为IMOMO中的高级方法是对大分子系统进行准确能量预测的自然方法。G2 MS方法预测乙烯+丁二烯和乙烯+环戊二烯的活化能分别为23.9和18.5千卡/摩尔。IMOMO（G2 MS：MP2）方法已被用于获得许多Diels−桤木反应的精确活化势垒，包括丁二烯的二聚反应，其中计算值23.5 kcal/mol与两个实验值相差1 kcal/mol。对于添加丙烯酸酯的情况，
A new and less expensive G2-type approach, G2MS, which can be used for accurate energy prediction for up to seven to eight atoms has been proposed and tested against the standard G2 data set. The results compare well with other G2 methods. The G2MS method performs an extrapolation of correlation and basis set effects, while the integrated MO+MO (IMOMO) method provides an extrapolation of electronic and steric effects from a small model to a large real system. Thus, using G2MS as the high-level method in IMOMO is a natural approach to accurate energy predictions for large molecular systems. The G2MS method predicts activation energies for ethylene + butadiene and ethylene + cyclopentadiene of 23.9 and 18.5 kcal/mol, respectively. The IMOMO(G2MS:MP2) method has been used to obtain accurate activation barriers for a number of Diels−Alder reactions, including the dimerization of butadiene where the calculated value of 23.5 kcal/mol is within 1 kcal/mol of two experimental values. For the addition of acrylic a...