Conformational Analysis (Semi Empirical PM3) and Electronic Properties of Functionalized Oligo(hexylpyrroles)
A semi empirical analysis of functionalized 3-hexylpyrroles [3XHP, where X= Br, NH2, SH, CN, COOH, CONC(CH3)2 and N(CH3)2] having functional group attached to the hexyl substituent up to four monomeric units in head-tail-head-tail regioselectivity was carried out. The energy band gap obtained at PM3...
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| Format: | Article |
| Language: | English |
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Wiley
2007-01-01
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| Series: | E-Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2007/617568 |
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| _version_ | 1832547467017584640 |
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| author | O. A. Odunola B. Semire |
| author_facet | O. A. Odunola B. Semire |
| author_sort | O. A. Odunola |
| collection | DOAJ |
| description | A semi empirical analysis of functionalized 3-hexylpyrroles [3XHP, where X= Br, NH2, SH, CN, COOH, CONC(CH3)2 and N(CH3)2] having functional group attached to the hexyl substituent up to four monomeric units in head-tail-head-tail regioselectivity was carried out. The energy band gap obtained at PM3 level showed that oligomers with 3BHP present lowest energy band gap. The energy band gap changed with the functional group attached to hexyl substitutents, which affect the molecular properties related to the electronic conductivity. |
| format | Article |
| id | doaj-art-d31ce43c20dd4475b7bd6036c83cf18d |
| institution | Kabale University |
| issn | 0973-4945 2090-9810 |
| language | English |
| publishDate | 2007-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | E-Journal of Chemistry |
| spelling | doaj-art-d31ce43c20dd4475b7bd6036c83cf18d2025-02-03T06:44:44ZengWileyE-Journal of Chemistry0973-49452090-98102007-01-014336337110.1155/2007/617568Conformational Analysis (Semi Empirical PM3) and Electronic Properties of Functionalized Oligo(hexylpyrroles)O. A. Odunola0B. Semire1Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, NigeriaDepartment of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, NigeriaA semi empirical analysis of functionalized 3-hexylpyrroles [3XHP, where X= Br, NH2, SH, CN, COOH, CONC(CH3)2 and N(CH3)2] having functional group attached to the hexyl substituent up to four monomeric units in head-tail-head-tail regioselectivity was carried out. The energy band gap obtained at PM3 level showed that oligomers with 3BHP present lowest energy band gap. The energy band gap changed with the functional group attached to hexyl substitutents, which affect the molecular properties related to the electronic conductivity.http://dx.doi.org/10.1155/2007/617568 |
| spellingShingle | O. A. Odunola B. Semire Conformational Analysis (Semi Empirical PM3) and Electronic Properties of Functionalized Oligo(hexylpyrroles) E-Journal of Chemistry |
| title | Conformational Analysis (Semi Empirical PM3) and Electronic Properties of Functionalized Oligo(hexylpyrroles) |
| title_full | Conformational Analysis (Semi Empirical PM3) and Electronic Properties of Functionalized Oligo(hexylpyrroles) |
| title_fullStr | Conformational Analysis (Semi Empirical PM3) and Electronic Properties of Functionalized Oligo(hexylpyrroles) |
| title_full_unstemmed | Conformational Analysis (Semi Empirical PM3) and Electronic Properties of Functionalized Oligo(hexylpyrroles) |
| title_short | Conformational Analysis (Semi Empirical PM3) and Electronic Properties of Functionalized Oligo(hexylpyrroles) |
| title_sort | conformational analysis semi empirical pm3 and electronic properties of functionalized oligo hexylpyrroles |
| url | http://dx.doi.org/10.1155/2007/617568 |
| work_keys_str_mv | AT oaodunola conformationalanalysissemiempiricalpm3andelectronicpropertiesoffunctionalizedoligohexylpyrroles AT bsemire conformationalanalysissemiempiricalpm3andelectronicpropertiesoffunctionalizedoligohexylpyrroles |