Theoretical study of gas and solvent phase stability and molecular adsorption of noncanonical guanine bases on graphene
Literature Information
Nabanita Saikia, Shashi P. Karna, Ravindra Pandey
The gas and solvent phase stability of noncanonical (Gua)n nucleobases is investigated in the framework of dispersion-corrected density functional theory (DFT). The calculated results strongly support the high tendency for the dimerization of (Gua)n bases in both gas and solvent phases. An interplay between intermolecular and bifurcated H-bonds is suggested to govern the stability of (Gua)n bases which bears a correlation with the description of dispersion correction terms employed in the DFT calculations. For example, a higher polarity is predicted for (Gua)n bases by the dispersion-corrected DFT in contrast to the non-polar nature of (Gua)3 and (Gua)4 predicted by the hybrid meta-GGA calculations. This distinct variation becomes significant under physiological conditions as polar (Gua)n is likely to exhibit greater stabilization in the gas phase compared to solvated (Gua)n. Graphene acting as a substrate induces modification in base configurations via maximization of π-orbital overlap between the base and substrate. In solvent, the substrate-induced effects are further heightened with lowering of the dipole moments of (Gua)n as also displayed by the corresponding isosurface of the electrostatic potential. The graphene-induced stability in both gas and solvent phases appears to fulfill one of the prerequisite criteria for molecular self-assembly. The DFT results therefore provide atomistic insights into the stability and molecular assembly of free-standing noncanonical (Gua)n nucleobases which can be extended to understanding the self-assembly process of functional biomolecules on 2D materials for potential biosensing applications.
Recommended Journals

New Journal of Chemistry

Journal of Peptide Science

Russian Journal of Organic Chemistry

Drug Discovery Today

Journal of Saudi Chemical Society

Current Opinion in Colloid & Interface Science

Current Opinion in Solid State & Materials Science

Russian Journal of Bioorganic Chemistry

Chemistry Education Research and Practice

Organic Process Research & Development
Related Literature
Rapid Wolff–Kishner reductions in a silicon carbide microreactor
Stephen G. Newman, Lei Gu, Christoph Lesniak, Georg Victor, Frank Meschke, Lahbib Abahmane, Klavs F. Jensen
DOI: 10.1039/C3GC41942H
Triplet depletion forces from density functional optimization
DOI: 10.1039/B001801P
Facile preparation of long-chain aliphatic polycarbonates containing block copolycarbonates via one-pot sequential organic catalyzed polymerization of macrocyclic carbonates and trimethylene carbonates
Bingkun Yan, Jiaqian Hou, Chao Wei, Yan Xiao, Meidong Lang, Farong Huang
DOI: 10.1039/D0PY00031K
SiC–Fe3O4 dielectric–magnetic hybrid nanowires: controllable fabrication, characterization and electromagnetic wave absorption
Caiyun Liang, Chenyu Liu, Huan Wang, Lina Wu, Zhaohua Jiang, Yongjun Xu, Baozhong Shen, Zhijiang Wang
DOI: 10.1039/C4TA02907K
Tuning cesium–guanidinium in formamidinium tin triiodide perovskites with an ethylenediammonium additive for efficient and stable lead-free perovskite solar cells
Gabriella A. Tosado, Erjin Zheng, Qiuming Yu
DOI: 10.1039/D0MA00520G
Enhanced rate performance and cycling stability of a CoCO3–polypyrrole composite for lithium ion battery anodes
Zhaojun Ding, Bin Yao, Jinkui Feng, Jianxin Zhang
DOI: 10.1039/C3TA12227A
Yb(NTf2)3/HFIP induced high isotacticity in atom transfer radical polymerization of methyl methacrylate
Sebastian Schaubach, Xiao-Yan Wang, Jun-Fang Li, Xiu-Li Sun, Sunewang R. Wang, Yong Tang
DOI: 10.1039/C8PY00953H
In situ confocal microscopic observation on inhibiting the dendrite formation of a-CNx/Li electrode
Yi-jun Zhang, Wen-qi Bai, Xiu-li Wang, Xin-hui Xia, Chang-dong Gu, Jiang-ping Tu
DOI: 10.1039/C6TA06612G
You might also like
Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?
When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...
How should (1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-Trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1~6,9~.0~2,7~]tetracosa-2,5,7,14-tetraen-4-one (CAS: 183202-73-5) be stored?
This compound should be stored in a cool, dry place away from direct sunlight. I...
How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?
3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...
How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?
5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...
What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?
2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...
What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?
3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...
Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?
Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...
Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?
Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...
What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?
3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...
What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?
When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

![(2S)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylselanyl)butanoic acid structure (2S)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylselanyl)butanoic acid structure](https://static.chemtradehub.com/structs/121/1217852-49-7-f252.webp)

![6-Bromo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine structure 6-Bromo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine structure](https://static.chemtradehub.com/structs/120/1203499-17-5-b4d1.webp)
