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p-benzoquinone-benzene clusters as potential nanomechanical devices:: A theoretical study : <i>p</i>-benzoquinone-benzene clusters as potential nanomechanical devices:: A theoretical study
DC Field | Value | Language |
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dc.contributor.author | Manojkumar, Thanathu Krishnan | - |
dc.contributor.author | Choi, Hyuk Soon | - |
dc.contributor.author | Hong, Byung Hee | - |
dc.contributor.author | Tarakeshwar, Pillarisetty | - |
dc.contributor.author | Kim, Kwang S. | - |
dc.date.accessioned | 2024-07-12T02:10:10Z | - |
dc.date.available | 2024-07-12T02:10:10Z | - |
dc.date.created | 2024-06-19 | - |
dc.date.issued | 2004-07 | - |
dc.identifier.citation | The Journal of Chemical Physics, Vol.121 No.2, pp.841-846 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | https://hdl.handle.net/10371/204674 | - |
dc.description.abstract | The equilibrium structures and binding energies of the benzene complexes of p-benzoquinones (PBQ) and its negatively charged anionic species (PBQ(-) and PBQ(2-)) have been investigated theoretically using second-order Moller-Plesset calculations. While neutral p-benzoquinone-benzene clusters (PBQ-Bz) prefer to have a parallel displaced geometry (P-c), CH...pi interactions (T-shaped geometries) prevail in the di-anionic PBQ-benzene (PBQ(2-)-Bz) complexes (T-e(2-)). Studies on dianionic p-benzoquinone-benzene clusters showed that two nonbonded intermolecular interactions compete in the most stable conformation. One is H-bonding interaction (C-H...O type) between carbonyl oxygen of p-benzoquinone and one of the hydrogen atoms of benzene, and the other is a pi-H interaction between pi-electron cloud of PBQ(2-) and another hydrogen atom of benzene. Blueshifted H-bonds were observed in T-shaped clusters. The changes in the geometrical preference of PBQ-Bz complex upon addition of electrons would be useful in designing optimized molecular mechanical devices based on the edge-to-face and face-to-face aromatic interactions. (C) 2004 American Institute of Physics. | - |
dc.language | 영어 | - |
dc.publisher | American Institute of Physics | - |
dc.title | p-benzoquinone-benzene clusters as potential nanomechanical devices:: A theoretical study | - |
dc.title.alternative | p-benzoquinone-benzene clusters as potential nanomechanical devices:: A theoretical study | - |
dc.type | Article | - |
dc.identifier.doi | 10.1063/1.1760745 | - |
dc.citation.journaltitle | The Journal of Chemical Physics | - |
dc.identifier.wosid | 000222265600029 | - |
dc.identifier.scopusid | 2-s2.0-3242675286 | - |
dc.citation.endpage | 846 | - |
dc.citation.number | 2 | - |
dc.citation.startpage | 841 | - |
dc.citation.volume | 121 | - |
dc.description.isOpenAccess | Y | - |
dc.contributor.affiliatedAuthor | Hong, Byung Hee | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.subject.keywordPlus | AROMATIC-AROMATIC INTERACTIONS | - |
dc.subject.keywordPlus | EDGE-TO-FACE | - |
dc.subject.keywordPlus | AB-INITIO CALCULATIONS | - |
dc.subject.keywordPlus | ANTI-HYDROGEN BOND | - |
dc.subject.keywordPlus | VIBRATIONAL-SPECTRA | - |
dc.subject.keywordPlus | RADICAL-ANIONS | - |
dc.subject.keywordPlus | MOLECULAR RECOGNITION | - |
dc.subject.keywordPlus | ENERGY SURFACE | - |
dc.subject.keywordPlus | H INTERACTION | - |
dc.subject.keywordPlus | DIMER | - |
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