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• W2063633757 abstract "The geometries of HOOH, CH3OOH, and CH3OOCH3, were optimized with different basis sets (3-21G, 6-31G*(*) and D95**) at different levels of theory (HF, MP2, MP4, and CI). HF/3-21G optimizations result in planar trans conformations for all three peroxides. HF/6-31G** calculations predict skew conformations for HOOH and CH3OOH, but a planar trans struture for CH3OOCH3. For the larger basis set the calculated bond lengths, especially the O-O bonds, are too short. Optimizations for HOOH including electron correlation at the MP2, MP3, MP4, CI, and CCD level improve the agreement for bond lengths and the OOH angle, but result in dihedral angles Which are too large by 3– 8°. In the case of CH3OOCH3, similar calculations at the MP2 and CI level predict planar trans structures instead of the experimentally observed skew conformation. On the other hand, MP4 single point calculations at MP2 optimized parameters result in a correct skew structure. For all three peroxides a computationally “economic” method, i.e., single point calculations at MP2 or MP4 level with HF/3-21G optimized parameters, result in close agreement between calculated and experimental structures." @default.
• W2063633757 created "2016-06-24" @default.
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• W2063633757 date "1988-01-01" @default.
• W2063633757 modified "2023-09-26" @default.
• W2063633757 title "Ab initio study of some peroxides. HOOH, CH3OOH and, CH3OOCH3" @default.
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• W2063633757 doi "https://doi.org/10.1016/s0040-4020(01)86231-1" @default.
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