Chemical Data Collections 11–12 (2017) 183–198 Contents lists available at ScienceDirect Chemical Data Collections journal homepage: www.elsevier.com/locate/cdc Data Article Density functional theory investigation of inter and intramolecular hydrogen bonded complexes of 2-ethanolamine with water Mridula Guin a,∗ , Anant N. Nayak a , Netkal M. Made Gowda a,b a Pooja Bhagavat Memorial Mahajana Education Centre, University of Mysore, KRS Road, Mysore 570016, India b Department of Chemistry, Western Illinois University, 1 University Circle, Macomb, IL 61455, USA a r t i c l e i n f o Article history: Received 11 April 2017 Revised 28 September 2017 Accepted 28 September 2017 Available online 16 October 2017 Keywords: DFT calculation Dispersion correction DFT-D 2-aminoethanol Intermolecular hydrogen bonding AIM analysis NBO calculation a b s t r a c t Hydrogen bonding interaction in 1:1 complexes between 2- Aminoethanol (AE) and water is investigated using DFT methods. Six low lying conformers of AE, which are intramolecular hydrogen bonded, are selected for the binary complex formation with water. Considering all possible binding motifs, a total of 19 different com- plexes involving various types of intermolecular hydrogen bonding are obtained at DFT-D level and 20 complexes at B3LYP level of calculation. During binary complex formation with water molecule, the intramolecular hydrogen bond is removed in most complexes and intermolecular hydrogen bonds are formed. In few cases, struc- tural deformation results for accommodating water molecule for generation of intermolecular hydrogen bonds. The natural bond or- bital (NBO) analysis and atoms in molecules (AIM) theory have been applied to understand the nature and strength of interaction present in AE-water complexes. © 2017 Published by Elsevier B.V. ∗ Corresponding author. https://doi.org/10.1016/j.cdc.2017.09.004 2405-8300/© 2017 Published by Elsevier B.V.