Density Functional Theory (DFT) and Natural Bond Orbital (NBO) Analysis of Intermolecular Hydrogen Bond Interaction in "Phosphorylated Nata De Coco - Water"

Sitti Rahmawati; Cynthia Linaya Radiman; Muhamad Abdulkadir Martoprawiro

doi:10.22146/ijc.25170

Density Functional Theory (DFT) and Natural Bond Orbital (NBO) Analysis of Intermolecular Hydrogen Bond Interaction in "Phosphorylated Nata De Coco - Water"

https://doi.org/10.22146/ijc.25170

Sitti Rahmawati^(1*), Cynthia Linaya Radiman⁽²⁾, Muhamad Abdulkadir Martoprawiro⁽³⁾

(1) Chemistry of Courses, Mathematics and Sciences Educational Division, Faculty of Teacher Training and Educational Sciences, Universitas Tadulako Inorganic and Physical Chemistry Division, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung
(2) Inorganic and Physical Chemistry Division, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung
(3) Inorganic and Physical Chemistry Division, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung
(*) Corresponding Author

Abstract

This study aims to study the conformation, the hydrogen bond network, and the stabilities of all the possible intermolecular interactions in phosphorylated nata de coco membrane with water (NDCF-(H₂O)n, n = 1-5). Analysis of natural bond orbital (NBO) was performed to measure the relative strength of the hydrogen bonding interactions, charge transfer, particularly the interactions of n-σ * O-H and to take into account the effect on the stabilities of the molecular structure. All calculation were performed using density functional theory (DFT) method, at B3LYP functional level of theory and 6-311 G** basis set. The charge transfer between the lone pair of a proton acceptor to the anti-bonding orbital of the proton donor provides the substantial to the stabilization of the hydrogen bonds. Interaction between NDCF and (H₂O)₅ was strongest with the stabilization energy of 37.73 kcal/mol, that indicate the ease of donating lone pair electrons. The contributions of each hydrogen bond to the stability of the complex have been analyzed.

Keywords

proton transfer; hydrogen bonds; phosphorylated nata de coco; NBO

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DOI: https://doi.org/10.22146/ijc.25170