Structural Characteristics and Reactivity Relationship of Some Thiophene Derivatives

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Adeoye Moriam Dasola

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Journal Paper

Paper Information

Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2018 | Volume:14 | Issue:4 Page(s): 317-324

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Title

Structural Characteristics and Reactivity Relationship of Some Thiophene Derivatives

Author(s)

Adeoye Moriam Dasola | Issue Writer Certificate

Keywords

Polarizability

photo-physical

excitation energy

oscillator strength

Time Dependent-Density Functional Theory

Abstract

The application of many hetero-aromatic compounds in pharmaceutical and dye industries make the theoretical study of their dipole moment (μ ) oscillator strength (f) and other photo-physical properties worthwhile. These properties determine the solubility of many compounds; predict the relationship between their structures, properties and performance. The f, μ , α , transition dipole moment (Δ μ ), vertical Excitation Energies (EE) and the frontier orbitals energy gap (Δ ELUMO-HOMO) of the optimized structures of 3, 4-diphenylthiophene (DPT); 3, 4-dicarboxylic-2, 5-diphenylthiophene (DCDPT); and benzo[b] thiophene (BT) were determined in solvents of different polarity functions (Δ P) by Time-Dependent Density Functional Theory, using Becke’ s three parameter with Lee-Yang-Parr modification and 6-31G* basis set theory (TD-DFT-B3LYP/6-31G*). The associated quantum chemical descriptors of Δ ELUMO-HOMO such as: Ionization Potential (IP) and global hardness (ƞ ) for the compounds were also determined with the same level of theory. The μ of the molecules increases with increasing Δ P, but highest for DCDPT. Bathochromic shifts associated with decreasing EE were recorded for the electronic transitions in DCDPT compare with those observed for DPT and BT. The IP and ƞ increased as Δ P increases, suggesting high stability of these compounds in polar solvents. The energy gaps, its associated parameters and positive Δ μ suggested strong activity of the molecules, with DCDPT being the highest. This is in reasonable agreement with the experimental results for the molecules particularly if the experimental uncertainties are considered.

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APA: Copy

Adeoye, Moriam Dasola. (2018). Structural Characteristics and Reactivity Relationship of Some Thiophene Derivatives. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 14(4), 317-324. SID. https://sid.ir/paper/729517/en

Vancouver: Copy

Adeoye Moriam Dasola. Structural Characteristics and Reactivity Relationship of Some Thiophene Derivatives. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2018;14(4):317-324. Available from: https://sid.ir/paper/729517/en

IEEE: Copy

Moriam Dasola Adeoye, “Structural Characteristics and Reactivity Relationship of Some Thiophene Derivatives,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 14, no. 4, pp. 317–324, 2018, [Online]. Available: https://sid.ir/paper/729517/en

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