Crystal structure and geometry-optimization study of 2-benzyliminiomethylene-4-nitrophenolate
DSpace at IIT Bombay
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Title |
Crystal structure and geometry-optimization study of 2-benzyliminiomethylene-4-nitrophenolate
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Creator |
MONDAL, BIPLAB
LAHIRI, GOUTAM KUMAR NAUMOV, PANCE SEIK WENG NG |
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Subject |
ion exchange
crystal structure hydrogen bonds organic compounds |
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Description |
5-Nitro-2-hydroxybenzaldehyde condenses with benzylamine to yield a Schiff base that exists in the solid state as zwitterionic form as 2-benzyliminiomethylene-4-nitrophenolate. In the crystal structure, two zwitterions are linked together as a centrosymmetric dimer by hydrogen bonds involving the iminium hydrogen atom [N···Ointramonomer=2.653(2), N···Ointradimer=2.880(2) Å]. Geometry-optimizations on the monomeric zwitterion and the isomeric hypothetical 2-benzyliminomethylene-4-nitrophenol molecule by the B3LYP/6-31++G(d,p) method imply an endothermic process [ΔH=12.4 kcal mol−1] for the transfer of the phenolic proton in the hypothetical neutral molecule to furnish the zwitterionic molecule.
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Publisher |
Elsevier
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Date |
2009-03-23T05:13:25Z
2011-11-25T20:10:57Z 2011-12-26T13:08:10Z 2011-12-27T05:56:11Z 2009-03-23T05:13:25Z 2011-11-25T20:10:57Z 2011-12-26T13:08:10Z 2011-12-27T05:56:11Z 2002 |
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Type |
Article
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Identifier |
Journal of Molecular Structure 613(1-3), 131-135
0022-2860 http://dx.doi.org/10.1016/S0022-2860(02)00132-1 http://hdl.handle.net/10054/1069 http://dspace.library.iitb.ac.in/xmlui/handle/10054/1069 |
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Language |
en
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