摘要
在ＲＨＦ／３－２１Ｇ和ＲＨＦ／６－３１＋Ｇ水平上优化了乙烯醇钠的的平衡构型及过渡态，比较了不同构型的稳定性。在ＲＨＦ／６－３１＋Ｇ水平上探讨了气相中由乙醛和氢氧化钠生成乙烯醇钠的机理。
The possible structures and transition states of sodium ethenolate are optimized at both RHF/3-21G and RHF/6-31+G* levels of theory. Their stability is compared. The mechanism of producing sodium ethenolate in gas phase from acetaldehyde and NaOH is investigated at RHF/3-21G level of theory. The reaction heat up to MP2(full)/6-31+G*//MP2(full)/6-31+G* level is also evaluated.
出处
《分子科学学报》
CAS
CSCD
1999年第2期36+31-35,共6页
Journal of Molecular Science
关键词
乙烯醇钠
反应机理
从头算
sodium ethenolate
reaction mechanism
ab initio calculations
