A DFT/TDDFT mission to probe push–pull vinyl coupled thiophene oligomers for optoelectronic applications

Gajalakshmi, D.; Solomon, Rajadurai Vijay; Tamilmani, Venkatachalam; Boobalan, Mariasusai; Venuvanalingam, Ponnambalam

doi:10.1039/c5ra01466b

Cited by 22 publications

(6 citation statements)

References 69 publications

(82 reference statements)

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“…e position of lobes in L1 at HOMO was localized around six membered ring and LUMO was around five membered ring. Since the lobes of the orbitals are perpendicular to plane of the molecular symmetry, they must be π ⟶ π * transition [18][19][20]. e same type of transition is observed in ZnL1 and CdL1 transitions.…”

Section: Fragmented Fmo Analysismentioning

confidence: 75%

Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes

Gemechu

Susai

Taddesse

et al. 2021

Journal of Chemistry

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A two-step cyclocondensation reaction has been carried out using 2-aminophenol with 2-chloroacetyl chloride to produce o-hydroxyphenyl chloroacetamide followed by treatment with KSCN in CH3COCH3 to produce the heterocyclic ligand 3-(2-hydroxyphenyl)-2-iminothiazolidin-4-one. The Zn2+ and Cd2+ complexes with a metal : ligands ratio of 1 : 4 were synthesized in ethanol using respective metal precursors with the title ligand. Antimicrobial activities of the ligand and its complexes were checked against some bacterial and fungal strains. The result evidenced better bioactive performance of the metal complex (though lower than the standard drug) than the free ligand against Escherichia coli, Staphylococcus aureus, and Salmonella typhi bacteria, as well as Fusarium oxysporum and Aspergillus niger fungal strains. Theoretical investigations on ligand and metal complexes help to infer the electronic structure behavior of them. Molecular geometry and bond order analysis provides detailed information on the nature of chemical structure and bonding. Molecular Electrostatic Potential (MEP) and atomic charge analysis claims evidence on charge distribution and electrophilic, nucleophilic reactive sites. Natural bond orbital analysis provides second-order perturbed stabilization interactions, orbital population, and their energies. Other theoretical properties such as hardness, softness, electron affinities, and ionization potential were derived and discussed in detail.

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Section: Fragmented Fmo Analysismentioning

confidence: 75%

Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes

Gemechu

Susai

Taddesse

et al. 2021

Journal of Chemistry

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“…Over the years, the energy levels and frontier molecular orbitals (FMOs) are used to obtain information on the electronic excitation and transition properties of dyes [61,62]. The molecular orbital energy diagrams of HOMO−2, HOMO−1, HOMO, LUMO, LUMO+1, and LUMO+2 are computed at DFT/B3LYP/6-31G(d) in chloroform solvent and depicted in Figure 3a.…”

Section: Resultsmentioning

confidence: 99%

Design, Electron Transfer Process, and Opto-Electronic Property of Solar Cell Using Triphenylamine-Based D-π-A Architectures

Wang

et al. 2019

Materials

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A series of D-π-A type dyes were designed based on the experimentally synthesized A1 by introducing different functional groups on the donor and π-spacer, and the optical and electrical properties were calculated by using density functional theory (DFT) and time-dependent DFT (TD-DFT). P1–P6 present highest light harvesting efficiency (LHE), driving force of electron injection (ΔGinject), reorganization energy (ΔGreg) and eVOC. These critical parameters have a close relationship with the short-circuit current density (JSC) and open-circuit photovoltage (VOC), and lead to P1–P6 will exhibit higher efficiency. D4 also exhibit superior properties in the driving force of electron injection (ΔGinject), reorganization energy (ΔGreg), which will lead to a higher short-circuit current density (JSC). We hope that these results will be helpful for experiments to synthesize new and highly efficient dyes.

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“…In addition, the oligomers of 1 [2VN] has been designed with the substitution of various donor and acceptor moieties to find candidates which has lower band gap since it's an important attribute in optoelectronic materials. In our earlier work, we investigated the nature of band gap in vinyl substituted thiophene and furan derivatives computationally [9,10]. We observed that, the vinyl coupled furan oligomer tunes the optoelectronic properties to a great extent than the thiophene oligomers since they have lower band gap.…”

Section: Introductionmentioning

confidence: 99%

Spectra, Electronic Structure of 2-Vinyl Naphthalene and Their Oligomeric Scaffold Models: A Quantum Chemical Investigation

Susairaj

Ramamoorthy²,

Teju

et al. 2020

Chemistry Africa

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This investigation comprises with the spectral, electronic and oligomeric scaffold modelling of 2-vinyl naphthalene (1[2VN]). The normal mode vibrational characteristic nature of the system has been studied using experimental FT-IR and FT-Raman spectra along with simulated vibrational compliments using B3LYP/6-31 + G(d,p). The FT-IR and FT-Raman spectrums have been recorded in the range of 4000-400 cm −1 and 4000-50 cm −1 respectively. The Potential energy distribution (PED) of 1[2VN] deepen the understanding on different modes of vibrations promoted by individual wavenumber. The experimental UV-Visible spectra was recorded within the region of 400-200 nm and correlated with calculated spectra by solvated TD-DFT B3LYP/6-31 + G(d,p) model. The calculated equilibrium structure has been compared with experimentally available structure and the chemical bonding nature was characterized using natural bond orbital (NBO) analysis. Thermodynamic properties such as heat capacities, entropies, enthalpies and their associations with temperature rise have been investigated. The frontier molecular orbital analysis (FMO), molecular electrostatic potential (MEP) and hyperpolarizability were investigated. In addition, the oligomer forms of 1[2VN] were constructed and around 19 scaffold candidates designed by substituting several donor acceptor moieties at different position to get a candidate with minimized the band gap. The geometry, FMO, MEP, NBO and selected NLO properties has been explored to identify the high efficient donor-pi-acceptor system.

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A DFT/TDDFT mission to probe push–pull vinyl coupled thiophene oligomers for optoelectronic applications

Abstract: VCTO encompassing pull–pull and push–pull categories has been appraised for fine tuning of band gaps and optoelectronic application through DFT/TDDFT calculations.

Cited by 22 publications

References 69 publications

Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes

Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes

Design, Electron Transfer Process, and Opto-Electronic Property of Solar Cell Using Triphenylamine-Based D-π-A Architectures

Spectra, Electronic Structure of 2-Vinyl Naphthalene and Their Oligomeric Scaffold Models: A Quantum Chemical Investigation

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