氮,氮-雙(4-吡啶甲基)草酰胺與反式-4,4'-偶氮-1,2,4-三唑分子之鍵結特性─實驗和理論的電荷密度研究

仲文君

doi:10.6342/NTU.2012.00172

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氮,氮-雙(4-吡啶甲基)草酰胺與反式-4,4'-偶氮-1,2,4-三唑分子之鍵結特性─實驗和理論的電荷密度研究

Bond Characterization of N,N'-bis(4-pyridylmethyl)oxalamide and trans-4,4'-azo-1,2,4-triazole─A Combined Experimental and Theoretical Charge Density Study

仲文君 , Masters　　Advisor：王瑜　　

繁體中文 DOI： 10.6342/NTU.2012.00172

電荷密度；鍵結特性；電荷密度二次微分； X光繞射； pi–pi堆積作用力；氫鍵作用力； charge density ； bond characterization ； Laplacian density ； X-ray diffraction ； pi–pi interaction ； hydrogen bond

Abstract │ Reference (49) │ Altmetrics

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A combined study of experimental and theoretical charge density (CD) are performed on two organic molecules, N,N'-bis(4-pyridylmethyl) oxalamide (4py-ox, C14H14N4O2) and trans-4,4'-azo-1,2,4-triazole (atrz, C4H4N8). The experimental data is collected at 100 K using high resolution single-crystal X-ray diffraction. The molecular structures of these two compounds have inversion center locating at middle of molecules. The former, two pyridylmethyl fragments are connected by an oxalamide group. Adjacent molecules are then linked through intermolecular N–H...N and C–H...O hydrogen bonds. The later is a planar molecule which two triazole five-member rings are connected by an azo group. Two weak C–H...N hydrogen bonds and strong pi–pi interaction with the inter-planar distance of 3.17 &Aring; are observed. Electron densities are depicted via deformation density and Laplacian distribution. The deformation density shows significant charge accumulation in all covalent bonding regions. The Laplacian distribution applies good agreement with VSEPR concept. The bond characterization of intra- and intermolecular interactions are discussed in terms of topological properties. According to the results, the covalent bond character of C–N, C–C, C–O, and N–N bonds are well described in terms of electron density (rhoBCP) and total energy density (HBCP) at the bond critical points. The BCP position of C–O bond clearly indicates polarization character. All the intermolecular interactions including the hydrogen bonding interactions as well as strong pi–pi interaction are allocated through the BCP and the associated bond paths (BPs).

Reference ( 49 ) 〈TOP〉

(2) Hansen, N. K.; Coppens, P. Acta Crystallogr A 1978, 34, 909.
連結：
(3) Tzeng, B. C.; Chen, B. S.; Lee, S. Y.; Liu, W. H.; Lee, G. H.; Peng, S. M. New J Chem 2005, 29, 1254.
連結：
(5) Tzeng, B. C.; Huang, Y. C.; Chen, B. S.; Wu, W. M.; Lee, S. Y.; Lee, G. H.; Peng, S. M. Inorg Chem 2007, 46, 186.
連結：
(6) Lee, G. H.; Wang, H. T. Acta Crystallogr C 2007, 63, M216.
連結：
(7) Lee, G. H. Acta Crystallogr C 2010, 66, O241.
連結：

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