Interaction of bases and base pairs with polycyclic aromatic hydrocarbons as finite size model of graphene

Amarjeet Yadav

doi:10.1016/j.chphi.2023.100199

Interaction of bases and base pairs with polycyclic aromatic hydrocarbons as finite size model of graphene

Amarjeet Yadav

Research output: Contribution to journal › Article › peer-review

Abstract

Interaction of DNA bases and base pairs with polycyclic aromatic hydrocarbons (PAHs) as finite size models of graphene were studied theoretically using the Density Functional Theory (DFT). The finite size PAH optimized in a plane were used as finite size models of graphene. These structures were optimized at the B3LYP, B98 and MPW1PW91 functionals of DFT along with the 6–31G(d,p) basis set. For the stability of bases and base pairs, binding energies with and without basis set superposition error (BSSE) were calculated at mentioned levels. The calculated binding energies indicates that edges of PAHs are more feasible for reactions.

Original language	English
Article number	100199
Journal	Chemical Physics Impact
Volume	6
DOIs	https://doi.org/10.1016/j.chphi.2023.100199
State	Published - 1 Jun 2023
Externally published	Yes

Keywords

DNA bases and base pairs
Electron density
Graphene
Polycyclic aromatic hydrocarbons
Reactivity

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Biophysics
Atomic and Molecular Physics, and Optics
Biochemistry
Materials Science (miscellaneous)
Condensed Matter Physics
Physics and Astronomy (miscellaneous)
Physical and Theoretical Chemistry

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10.1016/j.chphi.2023.100199

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title = "Interaction of bases and base pairs with polycyclic aromatic hydrocarbons as finite size model of graphene",

abstract = "Interaction of DNA bases and base pairs with polycyclic aromatic hydrocarbons (PAHs) as finite size models of graphene were studied theoretically using the Density Functional Theory (DFT). The finite size PAH optimized in a plane were used as finite size models of graphene. These structures were optimized at the B3LYP, B98 and MPW1PW91 functionals of DFT along with the 6–31G(d,p) basis set. For the stability of bases and base pairs, binding energies with and without basis set superposition error (BSSE) were calculated at mentioned levels. The calculated binding energies indicates that edges of PAHs are more feasible for reactions.",

keywords = "DNA bases and base pairs, Electron density, Graphene, Polycyclic aromatic hydrocarbons, Reactivity",

author = "Amarjeet Yadav",

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year = "2023",

month = jun,

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doi = "10.1016/j.chphi.2023.100199",

language = "English",

volume = "6",

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AU - Yadav, Amarjeet

PY - 2023/6/1

Y1 - 2023/6/1

N2 - Interaction of DNA bases and base pairs with polycyclic aromatic hydrocarbons (PAHs) as finite size models of graphene were studied theoretically using the Density Functional Theory (DFT). The finite size PAH optimized in a plane were used as finite size models of graphene. These structures were optimized at the B3LYP, B98 and MPW1PW91 functionals of DFT along with the 6–31G(d,p) basis set. For the stability of bases and base pairs, binding energies with and without basis set superposition error (BSSE) were calculated at mentioned levels. The calculated binding energies indicates that edges of PAHs are more feasible for reactions.

AB - Interaction of DNA bases and base pairs with polycyclic aromatic hydrocarbons (PAHs) as finite size models of graphene were studied theoretically using the Density Functional Theory (DFT). The finite size PAH optimized in a plane were used as finite size models of graphene. These structures were optimized at the B3LYP, B98 and MPW1PW91 functionals of DFT along with the 6–31G(d,p) basis set. For the stability of bases and base pairs, binding energies with and without basis set superposition error (BSSE) were calculated at mentioned levels. The calculated binding energies indicates that edges of PAHs are more feasible for reactions.

KW - DNA bases and base pairs

KW - Electron density

KW - Graphene

KW - Polycyclic aromatic hydrocarbons

KW - Reactivity

UR - https://www.scopus.com/pages/publications/85151814536

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DO - 10.1016/j.chphi.2023.100199

M3 - Article

AN - SCOPUS:85151814536

SN - 2667-0224

VL - 6

JO - Chemical Physics Impact

JF - Chemical Physics Impact

M1 - 100199

ER -

Interaction of bases and base pairs with polycyclic aromatic hydrocarbons as finite size model of graphene

Abstract

Keywords

ASJC Scopus subject areas

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