Formaldoxime hydrogen bonded complexes with ammonia and hydrogen chloride.

作者: Barbara Golec , Małgorzata Mucha , Magdalena Sałdyka , Austin Barnes , Zofia Mielke

DOI: 10.1016/J.SAA.2013.11.017

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摘要: Abstract An infrared spectroscopic and MP2/6–311++G(2d,2p) study of hydrogen bonded complexes formaldoxime with ammonia chloride trapped in solid argon matrices is reported. Both 1:1 1:2 between ammonia, have been identified the CH2NOH/NH3/Ar, CH2NOH/HCl/Ar matrices, respectively, their structures were determined by comparison spectra results calculations. In present OH group acts as a proton donor for nitrogen atom acceptor chloride. or dimers interact both CH2NOH to form seven membered cyclic stabilized three bonds. The theoretical generally agree well experimental ones, but they seriously underestimate shift stretch CH2NOH⋯NH3 complex.

参考文章(46)
Luce Abouaf-Marguin, Marilyn E. Jacox, Dolphus E. Milligan, The rotation and inversion of normal and deuterated ammonia in inert matrices Journal of Molecular Spectroscopy. ,vol. 67, pp. 34- 61 ,(1977) , 10.1016/0022-2852(77)90032-7
Austin J. Barnes, Emilie Lasson, Claus J. Nielsen, Molecular complexes of nitric acid with various bases studied by matrix isolation infrared spectroscopy Journal of Molecular Structure. ,vol. 322, pp. 165- 174 ,(1994) , 10.1016/0022-2860(94)87031-4
Joseph R Lane, Veronica Vaida, Henrik G Kjaergaard, None, Calculated electronic transitions of the water ammonia complex. Journal of Chemical Physics. ,vol. 128, pp. 034302- 034302 ,(2008) , 10.1063/1.2814163
D. Hadži, L. Premru, Hydroxyl bands and isomerism in the infra-red spectra of aldoximes Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 23, pp. 35- 44 ,(1967) , 10.1016/0584-8539(67)80205-8
Elina Sälli, Teemu Salmi, Lauri Halonen, COMPUTATIONAL HIGH-FREQUENCY OVERTONE SPECTRA OF THE WATER AMMONIA COMPLEX Journal of Physical Chemistry A. ,vol. 115, pp. 11594- 11605 ,(2011) , 10.1021/JP205529C
Austin J. Barnes, J. Nicholas S. Kuzniarski, Zofia Mielke, Strongly hydrogen-bonded molecular complexes studied by matrix-isolation vibrational spectroscopy. Part 2.—Amine–hydrogen chloride complexes Journal of the Chemical Society, Faraday Transactions. ,vol. 80, pp. 465- 476 ,(1984) , 10.1039/F29848000465
Thomas Steiner, The Hydrogen Bond in the Solid State Angewandte Chemie International Edition. ,vol. 41, pp. 48- 76 ,(2002) , 10.1002/1521-3773(20020104)41:1<48::AID-ANIE48>3.0.CO;2-U