Effect of the Solvent Polarity on the Optical Properties in the (OC)5Cr=(OEt)(Ph) Complex: A Quantum Chemical Study

Saraf, Sarvin Hossien; Ghiasi, Reza

doi:10.1134/s0036024420050192

Cited by 10 publications

(1 citation statement)

References 71 publications

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“…Visualization of molecules and orbitals was performed in ChemCraft software [32]. NBO analysis [33,34] was carried out by B3LYP/6-311++G(2d,p) and MP2/6-311++G(d,p) methods, because orbital analysis based on this ab initio approaches demonstrate good accuracy [35,36]. We used NBO calculations with next selected parameters for NBO: NRT ARCHIVE NLMO NRTFDM E2PERT=0.5.…”

Section: Methodsmentioning

confidence: 99%

Influence of electronic structure of (R)-4-menten-3-one on its restricted rotation and inversion

Latypova¹,

Талипов²,

Ishmuratov³

et al. 2023

Turkish Computational and Theoretical Chemistry

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Section: Methodsmentioning

confidence: 99%

Influence of electronic structure of (R)-4-menten-3-one on its restricted rotation and inversion

Latypova¹,

Талипов²,

Ishmuratov³

et al. 2023

Turkish Computational and Theoretical Chemistry

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Quantum chemical investigation of structure and stability conformers (R)‐4‐menthen‐3‐one

Вакулин

Latipova

Rafikova

et al. 2020

J Chinese Chemical Soc

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In this work, we study the structure and ratio of (R)‐4‐menthen‐3‐one conformers using ab initio methods. It was shown that the methyl group in (R)‐4‐menthen‐3‐one preferred an equatorial position. In the most stable conformer of the (R)‐4‐menthen‐3‐one, the methyl radical of the i‐Pr group is oriented to C=C double bond, so this group has a more steric hindrance effect on double bond. The ratio of conformers in solvents increases in favor of the most stable conformer.

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Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

Sadiq,

Khera,

Tawfeek

et al. 2024

J of Physical Organic Chem

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The field of organic solar cells has witnessed notable advancements in the past few years, mostly due to the development of novel materials for the active layer. The current investigations reveal the potential of nine previously unexplored molecules (TP1–TP9) designed by end group modification of TPT4F molecule. These molecules were investigated at MPW1PW91/6‐31G (d, p) with DFT and TD‐DFT approach to study the various photovoltaic and geometrical parameters. The results obtained through computations indicated improvement in the investigated parameters. The terminal group modification shifted the absorption maximum towards longer wavelength in the UV‐visible region. Highly conjugated modified acceptors reduced the band gap. The lower excitation energies increased the rate of charge transfer. The designed molecules showed improved excited state lifetime in comparison to the reference. The open circuit voltage was determined using the PTB7 polymer, which exhibited a noticeable improvement, especially in TP1 (1.70 eV), TP3 (1.75 eV), TP4 (1.68 eV), TP6 (1.85 eV), and TP7 (1.75 eV) when compared with reference (1.59 eV). Moreover, charge transfer investigations of designed molecules with PTB7 complex were performed by analyzing the concentration of charge transfer over molecular orbitals, that is, HOMO to LUMO. All of the preceding investigations targeted to achieve high‐efficiency organic cells reveal that the altered molecules can be considered effective candidates to tackle future energy problems.

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Effect of the Solvent Polarity on the Optical Properties in the (OC)5Cr=(OEt)(Ph) Complex: A Quantum Chemical Study

Cited by 10 publications

References 71 publications

Influence of electronic structure of (R)-4-menten-3-one on its restricted rotation and inversion

Influence of electronic structure of (R)-4-menten-3-one on its restricted rotation and inversion

Quantum chemical investigation of structure and stability conformers (R)‐4‐menthen‐3‐one

Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

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