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

Rahmawati, Sitti; Radiman, Cynthia Linaya; Martoprawiro, Muhamad A.

doi:10.22146/ijc.25170

Cited by 11 publications

(12 citation statements)

References 22 publications

(21 reference statements)

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“…In addition, there was a hydrogen bond at O2•••H95, which is slightly further away (r OH = 1.999 Å). The interaction energy in the complex was -29.8 kcal/mol, which indicated a strong hydrogen bond interaction [11].…”

Section: Interaction Energymentioning

confidence: 96%

“…DFT calculations can measure atoms or molecules' properties and structural properties based on electron density [10]. The DFT method was previously used in comprehensive research to study minor to large molecules [11][12][13]. However, due to its limitations, DFT studies on polymers usually use dimer structures [11,14].…”

Section: ■ Introductionmentioning

confidence: 99%

“…The DFT method was previously used in comprehensive research to study minor to large molecules [11][12][13]. However, due to its limitations, DFT studies on polymers usually use dimer structures [11,14]. Moreover, dimer structures can represent interactions with larger structures such as trimers and oligomers because their structure is not significantly different [15].…”

Section: ■ Introductionmentioning

confidence: 99%

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Density Functional Theory Study of Intermolecular Interactions between Amylum and Cellulose

et al. 2022

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Amylum is one of the polysaccharides developed into biodegradable plastic bags. However, amylum-based plastics are easily damaged due to their low mechanical strength and hydrophilic properties. Cellulose is used as a support material in amylum-based plastics to increase strength and reduce water damage. This study investigated the molecular interactions between amylum and cellulose computationally. The minimum interaction energy of amylum and cellulose was calculated using in silico modeling using the Density Functional Theory (DFT) method. The B3LYP function and the basis set 6-31++g** were used in the calculations. Simultaneously, D3 Grimme dispersion correction was used as the effect of water solvent in the measures. The results obtained from this study were the interaction energy of amylum and cellulose of –29.8 kcal/mol. The HOMO-LUMO energy gap of the cellulose-amylum complex was lower than cellulose, indicating that the cellulose-amylum complex was more reactive and bonded to each other. Analysis of Natural Bond Orbital (NBO), Quantum Theory Atom in Molecule (QTAIM), Reduced Density Gradient (RDG), Non-covalent Interaction Index (NCI), and Intrinsic Bond Strength Index (IBSI) showed that the cellulose-amylum complex had weak to medium intermolecular bonds. The hydrogen bond at O61···H48 was the strongest in the complex. All data show that cellulose and amylum could interact through non-covalent bonds.

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Section: Interaction Energymentioning

confidence: 96%

Section: ■ Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

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Density Functional Theory Study of Intermolecular Interactions between Amylum and Cellulose

et al. 2022

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“…Natural Bond Orbital (NBO) Analysis NBO measurements were conducted to evaluate the charge distribution, interaction of electron delocalization, and type of interaction binding energy in PSMA and (H 2 O) n by second-order perturbation theory [12][13]15]. The calculation was conducted by NBO 7.0 software for PSMA-(H 2 O) n complexes.…”

Section: Reactivity Of the Complexesmentioning

confidence: 99%

“…The DFT computation can be used in various fields, such as medicine, environment, and energy. The computation can be carried out using small to large molecules such as β-Cyclodextrin and polymers [9][10][11][12][13]. Ferid's research team modeled the interactions that occur in the urea-water complex [10].…”

Section: ■ Introductionmentioning

confidence: 99%

Computational Evaluation of Intermolecular Interaction in Poly(Styrene-Maleic Acid)-Water Complexes Using Density Functional Theory

et al. 2021

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The high application of Poly(styrene-maleic acid) (PSMA) in an aqueous environment, such as biomedical purposes, makes the interaction between PSMA and water molecules interesting to be investigated. This study evaluated the conformation, the hydrogen bond network, and the stabilities of all the possible intermolecular interactions between PSMA with water (PSMA−(H2O)n, n = 1–5). All calculations were executed using the density functional theory (DFT) method at B3LYP functional and the 6–311G** basis set. The energy interaction of PSMA–(H2O)5 complex was –56.66 kcal/mol, which is classified as high hydrogen bond interaction. The Highest Occupied Molecular Orbital (HOMO) – Lowest Unoccupied Molecular Orbital (LUMO) energy gap decreased with the rise in the number of H2O molecules, representing a more reactive complex. The strongest hydrogen bonding in PSMA–(H2O)5 wasformed through the interaction on O72···O17–H49 with stabilizing energy of 50.32 kcal/mol, that analyzed by natural bond orbital (NBO) theory. The quantum theory atoms in molecules (QTAIM) analysis showed that the hydrogen bonding (EHB) value on O72···O17–H49 was –14.95 kcal/mol. All computational data revealed that PSMA had moderate to high interaction with water molecules that indicated the water molecules were easily transported and kept in the PSMA matrix.

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The validation of molecular interaction among dimer chitosan with urea and creatinine using density functional theory: In application for hemodyalisis membrane

Siahaan

Sasongko

Lusiana

et al. 2021

International Journal of Biological Macromolecules

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

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

Cited by 11 publications

References 22 publications

Density Functional Theory Study of Intermolecular Interactions between Amylum and Cellulose

Density Functional Theory Study of Intermolecular Interactions between Amylum and Cellulose

Computational Evaluation of Intermolecular Interaction in Poly(Styrene-Maleic Acid)-Water Complexes Using Density Functional Theory

The validation of molecular interaction among dimer chitosan with urea and creatinine using density functional theory: In application for hemodyalisis membrane

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