Crystal Structure, Infrared Spectra and Density Functional Theory Study on 2,3-Diketo-benzopiperazine Dimer

• Autorzy: Zhao P. , Jian F. F. , Xiao H. , Sun P.
• Języki publikacji: EN

Abstrakty

EN

2,3-Diketo-benzopiperazine, which exists as dimeric form in its crystal structure has been synthesized. The calculated results on the dimer at B3LYP/6-31G* level show that the average strength of the double hydrogen bonds is of medium-grade. Natural bond orbital analyses have been performed. The predicted harmonic vibration frequencies support the experimental values. The thermodynamic properties of the dimer at different temperatures have been calculated and the change of Gibbs free energy for the aggregation from the monomer to the dimerDelta GT = -30.86 kJ/mol at 298.15 K, which implies the spontaneous process of the dimer formation.

Słowa kluczowe

EN

2,3-diketo-benzopiperazine; dimer; crystal structure; density functional theory; thermodynamic property

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2004
• Tom: Vol. 78 / nr 10
• Strony: 1935--1944
• Opis fizyczny: Bibliogr. 30 poz., rys.

Twórcy

autor

Zhao P.

• Department of Chemistry, Huaiyin Teachers'College, Huaian, Jiangsu, 223001, P.R. China

autor

Jian F. F.

• New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao Shandong 266042, China

autor

Xiao H.

• New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao Shandong 266042, China

autor

Sun P.

• New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao Shandong 266042, China

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