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

《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

Issue:
1998年06期
Page:
521-525
Research Field:
Publishing date:

Info

Title:
Density Functional Theory Studies of the Structure, Vibrational Spectrum and Thermodynamic Functions of Maleimide
Author(s):
Song Wenyu Gong Xuedong
School of Chemical Engineering,NUST,Nanjing 2 10 0 94
Keywords:
molecular st ructure infr ar ed spect rum thermody namic funct ion maleimide density functional theory
PACS:
O641.22
DOI:
-
Abstract:
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.

References:

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Last Update: 2013-03-29