丙稀醛醇理論研究(I)：計算方法比較及構形異構物

Theoretical Study of Malonaldehyde (I): Compared with the Calculations Methods and Conformers

陳成(Cheng Chen) ； 鄭根發(Gen-Fa Zheng) ； 徐雙富(Shuang-Fuh Shyu)

《化學》 58卷1期 (2000/03) Pp. 15-21

https://doi.org/10.6623/chem.2000003

摘要

本研究以半經E合法AM1、PM3及ab initio RHF、MP2和DFT B3LYP等層級，以6-311+G(2d，p)及6-31G料為基底函數，來計算求得丙烯醛醇Malonaldehyde分子結構的鍵長、鍵角、轉動常；數及偶極距等計算值。本研究的九種方法計算結果，與微波光譜資料比對，以B3LYP層級的計算值與實驗值最吻合。以九種方法中最佳的B3LYP層級中的6-311+G(2d，p)及6-31G**基底函數來計算丙烯醛醇的情形異構物，我們發現具有分子內氣鍵的L_1，在八個異構物中最為穩定。

關鍵字

丙烯醛醇 ； ab initio法

並列摘要

AMI, PM3 semiempirical, ab initio theory, RHF, MP2 and density functional theory, B3LYP levels using the 6-311+G(2d,p) and 6- 31G** basis sets calculation of the molecul ar structure of malon aldehyde of all bond lengths, bond angles , rotation constants and dipole moment have been carried out. To compared them with the microwave data, all the resuhs ind icate tha t the B3LYP level is the best method. B3LYP/6 -311(2d,P) and B3LYP/6-31G** calculations have been carried out to investigate the conformers , and it is found that L1 conformer with intramolec ular hydrogen bonding structure is the most stable among the eight conformers.

並列關鍵字

Malonaldeh yde ； AMI ； PM3 ； ab initio Methods