Investigation on the Hydrogen Bonding Interaction of Complexes of 2-Butanimine with Water

• Autorzy: Fu H. , Zhou X. M. , Jiang C. Y. , Zhou Z. Y.
• Języki publikacji: EN

Abstrakty

EN

The hydrogen bonding of 1:1 complexes formed between 2-butanimine and water has been investigated using DFT and MP2 methods at varied basis set levels from 6-311G to 6-311++G(d,p). Four reason able geom tries were considered with the global minimum being a cyclic double-hydrogen bonded structure. The optimized geometric parameters and interaction energies for various isomers at different levels were estimated. The IR intensities and vibrational frequency shifts are reported. The solvent effects on the geometries of the complex have also been investigated using SCRF calculations at the B3LYP/6-311++G(d,p) level. The results indicate that the polarity of the solvent has played an important role on the structures and the relative stabilities of different isomers.

Słowa kluczowe

EN

2-butanimine; hydrogen bonding; water; complexes

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2007
• Tom: Vol. 81, nr 9
• Strony: 1667--1667
• Opis fizyczny: –1675, Bibliogr. 21 poz., rys.

Twórcy

autor

Fu H.

autor

Zhou X. M.

autor

Jiang C. Y.

autor

Zhou Z. Y.

• College of Chemi try & Chemical Eng neer ing, China University of Petroleum, Shangdong, DongYing, 257061, People's Republic of China

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