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Density functional theory study on hydrogen bonding interaction of luteolin–(H2O)n by Lai-Cai Li; Feng Hu; Wan-Fei Cai; An-Min Tian; Ning-Bew Wong is a Chemistry article available to read on EtoBox.

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a b s t r a c t Density functional B3LYP method with 6-31++G Ãàbasis set is applied to optimize the geometries of the luteolin, water and luteolin-(H 2 O) n complexes. The vibrational frequencies are also studied at the same level to analyze these complexes. We obtained four steady luteolin-H 2 O, nine steady luteolin-(H 2 O) 2 and ten steady luteolin-(H 2 O) 3 , respectively. Theories of atoms in molecules (AIM) and natural bond orbital (NBO) are used to investigate the hydrogen bonds involved in all the systems. The interaction energies of all the complexes corrected by basis set superposition error, are within À13.7 to À82.5 kJ/mol. The strong hydrogen bonding mainly contribute to the interaction energies, Natural bond orbital analysis is performed to reveal the origin of the interaction. All calculations also indicate that there are strong hydrogen bonding interactions in luteolin-(H 2 O) n complexes. The OAH stretching modes of complexes are redshifted relative to those of the monomer.

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Author

Lai-Cai Li; Feng Hu; Wan-Fei Cai; An-Min Tian; Ning-Bew Wong

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0166-1280)

Published

2009

Language

EN

Field

Chemistry (Physical Sciences)