ABIRAM, A (2025) Structure and lowest excitation properties of the backbone-modified GC PNA dimers. Journal of Chemical Sciences, 137 (76): 76. pp. 1-13. ISSN 0973-7103

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Abstract

The proposed research aims to investigate the structure and lowest excitation properties of GG
CC and GC-CG (G, guanine; C, cytosine) peptide nucleic acid (PNA) dimers, incorporating different amino
acids such as serine, aspartic acid, and histidine using the density functional theory (DFT) and time-dependent
density functional theory (TDDFT) methods. The structures under consideration have been optimized at the
Becke’s three-parameter hybrid density functional (B3) with correlation function of Lee, Yang and Parr
(LYP)/6-31G* level of theory. The study involves calculating the backbone torsions and backbone-base
linker torsions, correlating them with experimental data. The computed excitation energy for the GG-CC
PNA system is compared with the natural GG-CC DNA system. The lowest excitation properties, such as
excitation energy, wavelength, and oscillator strength, reveal their dependency on both the stacking
arrangement and the molecular environment, irrespective of whether the PNA is modified or unmodified.
Additionally, a highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital
(LUMO)analyses were conducted. This study is intended to serve as a foundational tool for understanding the
molecular behaviour of PNAs under light absorption, potentially leading to further exploitation in photo
related applications

Item Type: Article
Uncontrolled Keywords: Guanine; cytosine; peptide nucleic acid; excitation; density functional theory; time-dependent density functional theory.
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Dr. B Sivakumar
Date Deposited: 01 Nov 2025 06:42
Last Modified: 01 Nov 2025 06:42
URI: https://ir.psgcas.ac.in/id/eprint/2497

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