A computational chemistry study on the interactions between hydrogenated borophene and amino acids
by
Bozkurt, Yağmur, author.
Title
:
A computational chemistry study on the interactions between hydrogenated borophene and amino acids
Author
:
Bozkurt, Yağmur, author.
Personal Author
:
Bozkurt, Yağmur, author.
Physical Description
:
viii, 49 leaves: charts;+ 1 computer laser optical disc.
Abstract
:
In this work, the adsorption behavior of hydrogenated borophene to amino acids was examined to provide its geometric and electronic structures information and to check whether hydrogenated borophenes’ potential can be used in new biosensor devices for amino acids or not. In the aspect of this thesis adsorption of 4 amino acids from different types of amino acid classes (acidic, basic, nonpolar, and polar) on hydrogenated borophene surfaces has been studied by computational chemistry methods. Electronic and geometric structures of B36H6 and its complexes with glycine, tyrosine, aspartic acid, and histidine were obtained by DFT calculations at B3LYP-D2 / 6-311G** level of theory. In the energetically most favorable configurations of complexes, amino acids approaching from the bottom of the B36H6 surface with a horizontal orientation (exception for histidine complexes) of amino acid was observed. The most reactive parts of the B36 structure (edges) have been stabilized with hydrogenation, the whole boron cluster became more stable and adsorption ability has fallen. It was found that hydrogenated borophene has indistinguishable electronic responses for each the amino acids studied in this thesis since the complexes exhibited nearly the same band gap. Thus, hydrogenated borophene shows no sensor ability to GLY, TYR, ASP, and HIS.
Subject Term
:
Computational chemistry
Chemistry -- Data processing
Borane
Boron compounds.
Amino acids
Biosensors
Chemistry, Physical and theoretical -- Data processing
Quantum chemistry
Added Author
:
Elmacı Irmak, Nuran,
Şahin Işgın, Elif,
Büyükçakır, Onur,
Added Corporate Author
:
İzmir Institute of Technology. Chemistry.
Added Uniform Title
:
Thesis (Master)--İzmir Institute of Technology:Chemistry.
İzmir Institute of Technology:Chemistry --Thesis (Master).
Electronic Access
:
Library | Material Type | Item Barcode | Shelf Number | Status |
---|
IYTE Library | Thesis | T002621 | QD39.3.E46 B79 2022 | Tez Koleksiyonu |
IYTE Library | Supplementary CD-ROM | ROM3757 | QD39.3.E46 B79 2022 EK.1 | Tez Koleksiyonu |