Self-assembly of 2D coordination complex of cytidine monophosphate to boost up the optical phenomena

Khan, Maroof Ahmad; Ayub, Ali Raza; Alrowaili, Z.A.; Ilyas, Mubashar; Li, Hui; Abbas, Syed Zaheer

doi:10.1016/j.molstruc.2022.133655

Cited by 9 publications

(4 citation statements)

References 54 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The NLO response depends on the electron density transported from the electron donor moiety to the electron acceptor moiety. This approach enhances the polarization properties of NLO compounds while simultaneously reducing their optical gaps 17 .…”

Section: 𝛼(−𝜔mentioning

confidence: 99%

“…This is because optoelectronic behavior is governed by electronic transitions occurring between various energy levels of the molecule, which, in turn, are determined by the spatial organization of the atoms within the molecule. Thus, comprehending and regulating a material's molecular geometry is fundamental in designing materials with desired optoelectronic properties 17 .…”

Section: Optimized Geometries Of Complexesmentioning

confidence: 99%

See 1 more Smart Citation

Exploring Nonlinear Optical Properties of Perylene Diimide Derivatives and Biomolecules: A Computational Supramolecular Study

Hussain

Iqbal²,

Bashir

et al. 2023

Preprint

Self Cite

View full text Add to dashboard Cite

This study investigates the supramolecular interactions between perylene diimides (PDI) and nucleotides, specifically adenosine monophosphate (AMP) and cytidine monophosphate (CMP). The study uses five PDIs (L6, L7, L8, L9, L10) that were previously studied. Ten complexes (complex 1 (L-ala-PDI-AMP), complex 2 (B-ala-PDI-AMP), complex 3 (GLY-PDI-AMP), complex 4 (IMI- PDI -AMP), complex 5 (PYR-PDI-AMP, complex 6 (L-ala-PDI-CMP), complex 7 (B-ala-PDI-CMP), complex 8 (GLY-PDI-CMP), complex 9 (IMI-PDI-CMP), and complex 10 (PYR-PDI-CMP) labeled 1-10, were obtained using the B3LYP/6-31G basis set, and their weak interactions were studied through Density Functional Theory (DFT). The study aimed to optimize the supramolecular complexes formed between PDI and nucleotides by placing the molecules parallel to each other without bond formation before the optimization process. The study explores the properties of these complexes through various methods such as NMR, IR, UV, Hyperpolarizabilities, frontier molecular orbitals (FMOs), density of states (DOS), noncovalent interactions (NCI), Iso-surface analysis, atom in molecule (AIM), dipole moment (µ), electron density distribution map (EDDM), transition density matrix (TDM), Molecular electrostatic potential (MEP), and Electron-hole analysis (EHA) using DFT. The weak bonds formed among PDI and nucleotide in all ten complexes were visualized using Discovery Studio Visualizer. The electronic properties of the complexes were examined through Natural Bond Orbital (NBO) and Natural Population Analysis (NPA), leading to Non-Linear Optics (NLO) study. The study provides insight into the nature of weak interactions between PDI and nucleotide, as well as the electronic properties of these complexes, which could have implications for future studies in the field of supramolecular chemistry.

show abstract

Section: 𝛼(−𝜔mentioning

confidence: 99%

Section: Optimized Geometries Of Complexesmentioning

confidence: 99%

Exploring Nonlinear Optical Properties of Perylene Diimide Derivatives and Biomolecules: A Computational Supramolecular Study

Hussain

Iqbal²,

Bashir

et al. 2023

Preprint

Self Cite

View full text Add to dashboard Cite

show abstract

“…In a continued work, the same group compared the first hyperpolarizabilities by extending the π-conjugation of D−π–A systems and found that lengthening of π-conjugation beyond a certain limit hardly improves the NLO response. Therefore, improving the efficiency through structural tuning to design better NLO candidates attracts a lot of attention. − In recent years, organic heterocyclic luminophores have made great progress as a new-generation functional material. − These findings triggered our curiosity to computationally design cyanostilbene-based NLO materials with various heterocyclic rings as π-linkers. , More importantly, it would also serve as the optimal candidate to study the effect of positional isomerism on the cyanostilbene derivatives.…”

Section: Introductionmentioning

confidence: 99%

“…Therefore, improving the efficiency through structural tuning to design better NLO candidates attracts a lot of attention. 33 − 36 In recent years, organic heterocyclic luminophores have made great progress as a new-generation functional material. 37 − 39 These findings triggered our curiosity to computationally design cyanostilbene-based NLO materials with various heterocyclic rings as π-linkers.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Insights into the Structural and Optical Properties of D−π–A-based Cyanostilbene Systems of α and β Variants

Femina,

Sajith,

Remya

et al. 2024

ACS Omega

View full text Add to dashboard Cite

The π-conjugated organic molecules containing cyanostilbene motifs have been extensively investigated due to their great potential applications in several optoelectronic and biological fields. Developing efficient molecules in this respect requires strategic structural engineering and a deep understanding of the structure–property relationship at the molecular level. In this context, understanding the impact of positional isomerism in cyanostilbene systems is a fundamental aspect of designing desired materials with improved photophysical properties. Herein, we designed ten donor–π–acceptor (D−π–A) type cyanostilbene derivatives (P 1 – P 10 ) with different π linkers and compared their structural and optoelectronic properties arising from the positional variations of the –CN group (α and β- variations) through the utilization of density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The topological analyses of the electron density are used to explain the relatively high stability of α isomer compared to that of β. Frontier molecular orbital analysis reveals that 17 molecules tend to show a reduced highest occupied molecular orbital–lowest unoccupied molecular orbital gap, and most of them showed a greater nonlinear optical (NLO) character compared to the parent molecule. TDDFT calculations indicate that β isomers show higher absorption maxima compared to their α counterparts. Among all the scrutinized molecules, the absorption maximum extended up to 602 nm for P 9 and it possesses the highest first-order hyperpolarizability. This study sheds light on positional isomers and their reactivity, absorption spectra, and NLO properties of D−π–A type architecture that can be suitably tuned by appropriating the π-bridge for practical applications.

show abstract

Optoelectronic and Nonlinear Optical Behavior of Corner‐Functionalized Borophene Derivatives and Composites Doped with Polyaniline

Arif,

Ans,

Ayub

et al. 2024

ChemistrySelect

View full text Add to dashboard Cite

This study highlights the non‐covalent interactions between corner‐functionalized derivatives of borophene and polyaniline. The study investigates B36, its derivatives having functional groups at all the six corners of outermost rim boron atoms i. e., B36‐H, B36‐OH, B36‐COOH, B36‐NH2 as well as five singly doped composites with polyaniline coded as, B36‐Pol, B36‐H‐Pol, B36‐OH‐Pol, B36‐COOH‐Pol and B36‐NH2‐Pol. The study discovers the features of these molecules by applying different quantum methods, i. e., frontier molecular orbitals (FMOs), IR, Raman, UV, linear polarizability (α0), 1st order polarizability (β0), non‐covalent interactions (NCI) density of states (DOS), Iso‐surface analysis, dipole moment (μ), vertical ionization energy (EVI), Molecular electrostatic potential (MEP) analysis, electron density distribution map (EDDM) analysis and quantum reactivity parameters using DFT directing towards the efficient Non‐Linear Optical (NLO) study. Compared to pristine B36, the efficiency of electron transfer in the doped complexes was considerably enhanced by minimizing the bandgap (Eg) from 4.66 to 1.27 eV and elevation of absorption (λmax) from 589.80 to 1500.23 nm. The complex B36‐OH‐Pol illustrates a significant rise in 1st order polarizability (βo=61371.91 au) due to lower excitation energies as compared to pristine B36 surface (βo=1016.38 au). DFT methods computed that all the structures demonstrated better charge transport properties after doping with polyaniline. Therefore, they can be promising candidates for future NLO applications, particularly B36‐OH‐Pol.

show abstract

Self-assembly of 2D coordination complex of cytidine monophosphate to boost up the optical phenomena

Cited by 9 publications

References 54 publications

Exploring Nonlinear Optical Properties of Perylene Diimide Derivatives and Biomolecules: A Computational Supramolecular Study

Exploring Nonlinear Optical Properties of Perylene Diimide Derivatives and Biomolecules: A Computational Supramolecular Study

Theoretical Insights into the Structural and Optical Properties of D−π–A-based Cyanostilbene Systems of α and β Variants

Optoelectronic and Nonlinear Optical Behavior of Corner‐Functionalized Borophene Derivatives and Composites Doped with Polyaniline

Contact Info

Product

Resources

About