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Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives
Wang H.1; Bai F.-Q.1; Jia X.1; Cao D.1; Mahesh Kumar R.2; Bredas J.-L.2; Qu S.3; Bai B.1; Zhang H.-X.1; Li M.1
2014-10-09
Source PublicationRSC Advances
ISSN20462069
Volume4Issue:94Pages:51942-51949
AbstractThe molecular aggregation structure of 5,5′-bis(naphthalen-2-yl)-2,2′-bi(1,3,4-oxadiazole) (BOXD-NP) was studied by computing the intermolecular interaction potential energy surface (PES) at density functional theory level based on a dimer model. All B3LYP, CAM-B3LYP and M062x functionals can yield a reliable isolated molecular geometry. The conformation of BOXD-NP obtained with all methods is perfectly planar, indicating good conjugation ability between oxadiazole and naphthalene rings. The vibrational frequencies of BOXD-NP were also calculated using the B3LYP/6-311+G∗∗ method, which showed great consistency with the experimental observations and makes the assignments of the IR spectra more solid. It was revealed that the lowest excited state of BOXD-NP should be assigned as a highly allowed π-π∗ state by TD-DFT calculation. Considering the non-covalent interactions in molecular aggregates, the M062x functional was applied in the construction of the PES. Besides the packing structure found in the crystals, PES also predicted several stable structures, indicating that PES has great ability in guiding molecular self-assembly. Symmetry Adapted Perturbation Theory (SAPT) analysis on these energy-minimum molecular stacking structures revealed that London dispersion forces are the strongest attractive component in the binding. This journal is
DOI10.1039/c4ra06405d
URLView the original
Language英語
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Cited Times [WOS]:4   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Affiliation1.Jilin University
2.King Abdullah University of Science and Technology
3.Changchun Institute of Optics Fine Mechanics and Physics Chinese Academy of Sciences
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Wang H.,Bai F.-Q.,Jia X.,et al. Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives[J]. RSC Advances,2014,4(94):51942-51949.
APA Wang H..,Bai F.-Q..,Jia X..,Cao D..,Mahesh Kumar R..,...&Li M..(2014).Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives.RSC Advances,4(94),51942-51949.
MLA Wang H.,et al."Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives".RSC Advances 4.94(2014):51942-51949.
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