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Studies on N-Phenylsuccinimide and N,N′-Bisuccinimide by Density Functional Theory(PDF)


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Studies on N-Phenylsuccinimide and N,N′-Bisuccinimide by Density Functional Theory
GaoPin YangShulan ① SongWenyu GongXuedon
School of Chemical Engineering,NUST,Nanjing 210094)
density functional theory conformat ion spectrum thermody namic funct ion
Rotat ional potent ial energy curves of N-Phenylsuccinimide ( PHSIM) and N, N.- Bisuccinimide ( BSIM) have been calculated at the ab initio HF/ 3- 21G level. Geometry opt-i mizations have been performed subsequent ly on the energ y minima at the B3LYP/ 6- 31G * level of density funct ional theory , and populat ion, natural bond orbital and normal mode vibrat ional analyses have been carried out . T he geometries, elect ronic st ructures, infrared spect ra and thermodynamic properties have been obtained. Only one tw isted stable conformer exists for each compound. The included angle between the five-and six-membered rings in PHSIM is 43b, w hile in BSIM, two f ive-membered rings are perpendicular. T he C O st retch v ibration split s into tw o bands in these compounds ( 1 740 cm- 1 and 1 795 cm- 1 in PHSIM, and at 1 773 cm- 1 and 1 802 cm- 1 in BSIM) , and the low er f requency band is much st ronger than the higher one. T he thermodynamic funct ions have been evaluated v ia the vibrat ion f requecy, at 298~ 800 K and the heat of format ion has been estimated via atomizat ion react ions.


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Last Update: 2013-03-17