共 50 条
- [43] Approximation of gas-phase conformations and acidities of α-(2,4-pentanedione-3-YL)-β-nitrostyrene using MMFF, semi-empirical, and ab initio computational methods. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2000, 219 : U390 - U390
- [45] AM1 and PM3 semi-empirical study of the Diels-Alder reaction between N-, P-, O- and S-substituted aromatic heterocyclic five-membered rings with acrolein JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 672 (1-3): : 35 - 43
- [46] Semi-empirical AM1 and PM3 molecular orbital calculations on the mechanism of the hydrolysis of unsaturated lactones: Substituted (E)-5,5'-diphenylbifuranylidenediones and 3,7-diphenylpyrano[4,3-c]pyran-1,5-diones JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1997, (03): : 547 - 552
- [47] Semi-empirical (PM3 and AM1) and ab initio molecular orbital calculations of 1,2,4-oxadiazoles, 4,5-dihydro-1,2,4-oxadiazoles and 4,4-di-n-butyl-2-phenylbenzo-1,3-oxazine JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 640 : 49 - 56
- [50] The theorical studies of: P-7(3-), HP72-, H2P7-, P7H3, by semi-empirical methods MNDO-PM3. Determination of geometric parameters of the hypotetic species HP72- ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 211 : 449 - CHED