NDLI: Hydrogen-bonding interactions in adrenaline–water complexes: DFT and QTAIM studies of structures, properties, and topologies

Content Provider	Springer Nature Link
Author	Wang, Hongke Huang, Zhengguo Shen, Tingting Guo, Lingfei
Copyright Year	2011
Abstract	ωB97XD/6-311++G(d,p) calculations were carried out to investigate the hydrogen-bonding interactions between adrenaline (Ad) and water. Six Ad–H2O complexes possessing various types of hydrogen bonds (H-bonds) were characterized in terms of their geometries, energies, vibrational frequencies, and electron-density topology. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses were performed to elucidate the nature of the hydrogen-bonding interactions in these complexes. The intramolecular H-bond between the amino and carboxyl oxygen atom of Ad was retained in most of the complexes, and cooperativity between the intra- and intermolecular H-bonds was present in some of the complexes. H-bonds in which hydroxyls of Ad/water acted as proton donors were stronger than other H-bonds. Both hydrogen-bonding interactions and structural deformation play important roles in the relative stabilities of the complexes. The intramolecular H-bond was broken during the formation of the most stable complex, which indicates that Ad tends to break the intramolecular H-bond and form two new intermolecular H-bonds with the first water molecule. Figure The hydrogen-bonding interactions between adrenaline (Ad) and water were investigated using a density functional theory (DFT) approach, and QTAIM and NBO analyses were employed to elucidate the characteristics of the hydrogen-bonding interactions in Ad–H2O complexes
Starting Page	3113
Ending Page	3123
Page Count	11
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	18
Issue Number	7
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2012-01-03
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Hydrogen bonding interaction Density functional theory (DFT) Natural bond orbital (NBO) Quantum theory of atoms in molecules (QTAIM) Adrenaline Health Informatics Computer Application in Life Sciences Life Sciences Molecular Medicine Biomedicine general Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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