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Density Functional Theory Studies of the Structure, Vibrational Spectrum and Thermodynamic Functions of Maleimide(PDF)


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Density Functional Theory Studies of the Structure, Vibrational Spectrum and Thermodynamic Functions of Maleimide
Song Wenyu Gong Xuedong
School of Chemical Engineering,NUST,Nanjing 2 10 0 94
molecular st ructure infr ar ed spect rum thermody namic funct ion maleimide density functional theory
Density funct ional theory ( DFT ) has been employ ed to opt imize the molecular geomet ry of maleimide at the B3LYP/ 6-31G* lev el using the energ y gradient metho d. T he fully o pt imized molecular g eometr y and elect ronic st ructur e parameters, such as atomic charg es, fro nt ier orbital energies and first ionizat ion potent ial of maleimide in gas phase ar e obtained. Harmo nic v ibrat ional analysis has been performed on the basis of geomet ry opt imizat io n. T he standard thermodynamic funct io ns, i. e. , ent ropy ( S φ ) , enthalpy ( H φ ) and heat capacity( Cp φ  ) have been evaluated at 200~600 K using the scaled B3LYP/ 6-31G* f requencies. T he calcuated r esult s have been discussed in detail and compar ed w ith tho se of succinimide having a similar structure.


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