Molecular Structure and Electronic Properties of Porphyrin-Thiophene-Perylene Using Quantum Chemical Calculation
Joint Authors
Hannongbua, Supot
Thamyongkit, Patchanita
Chokbunpiam, Tatiya
Saengsawang, Oraphan
Source
International Journal of Photoenergy
Issue
Vol. 2010, Issue 2010 (31 Dec. 2010), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2010-12-27
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
This study aimed to design a new series of compounds consisting of a porphyrin macrocycle linked to a perylene unit via a thiophenic bridge.
The structural and electronic properties of the molecules, and the effects of mono- and di-substituents R on C3 and R′ on C4 of the thiophene ring were investigated using a quantum calculation approach.
The results from the method validation revealed that using the density functional theory approach at B3LYP/6–31G(d) data set was the optimal one, considering the accuracy attained and maintaining the computer time required within tractable limits.
The results from the B3LYP/6–31G(d) approach indicated that significant changes of the torsion angle between the molecular planes of the porphyrin and perylene rings, compared to that of the unsubstituted derivatives, were found in the di-substituted systems bearing R = R′ = −OCH3 and −NH2, and in a mono-substituted system having R = −H and R′=−NH2.
The symmetric di-substitution does not provide a significantly lower HOMO-LUMO energy gap (ΔEg).
Noticeable decreases in ΔEg were found only with the substitution patterns of: R, R′ = −OCH3, −H; −OH, −H; −N(CH3)2, −H; −H, −NH2.
UV-visible spectra of all derivatives exhibited characteristic absorption maxima of the free bases of porphyrin and perylene.
American Psychological Association (APA)
Chokbunpiam, Tatiya& Thamyongkit, Patchanita& Saengsawang, Oraphan& Hannongbua, Supot. 2010. Molecular Structure and Electronic Properties of Porphyrin-Thiophene-Perylene Using Quantum Chemical Calculation. International Journal of Photoenergy،Vol. 2010, no. 2010, pp.1-8.
https://search.emarefa.net/detail/BIM-475943
Modern Language Association (MLA)
Chokbunpiam, Tatiya…[et al.]. Molecular Structure and Electronic Properties of Porphyrin-Thiophene-Perylene Using Quantum Chemical Calculation. International Journal of Photoenergy No. 2010 (2010), pp.1-8.
https://search.emarefa.net/detail/BIM-475943
American Medical Association (AMA)
Chokbunpiam, Tatiya& Thamyongkit, Patchanita& Saengsawang, Oraphan& Hannongbua, Supot. Molecular Structure and Electronic Properties of Porphyrin-Thiophene-Perylene Using Quantum Chemical Calculation. International Journal of Photoenergy. 2010. Vol. 2010, no. 2010, pp.1-8.
https://search.emarefa.net/detail/BIM-475943
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-475943