Hydrogen-bonded complexes of nitrous and nitric acids with ethene - Ab initio and DFT studies

Dimitrova Y

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Hydrogen-bonded complexes of nitrous and nitric acids with ethene - Ab initio and DFT studies

机译：亚硝酸和硝酸与乙烯的氢键复合物-从头算和DFT研究

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The complexes formed by ethene with nitric and nitrous (trans and cis) acids have been investigated by ab initio (SCF and MP2) and B3LYP calculations with 6-311++G(d,p) basis set. Full geometry optimisation has been performed for the complexes studied. The most stable structures of the complexes are established. Bearing in mind the corrected values of the dissociation energy the studied hydrogen-bonded complexes can be ordered as follows: C2H4 center dot center dot center dot HONO2 > C2H4 center dot center dot center dot HONO-trans > C2H4 center dot center dot center dot HONO-cis. In the complexes the acids act as proton donors forming the,pi-type of hydrogen bond with ethene. The predicted changes in the vibrational characteristics (vibrational frequencies and infrared intensities) arising from the hydrogen bonding are in good agreement with the experimentally measured. The predicted frequency shift of the stretching OH vibration in the nitric acid is largest (-210cm(-1)), followed by the shifts in the trans-HONO (-141 cm(-1)) and cis-HONO (-109 cm(-1)). The calculations predict an increase of the IR intensity of the stretching O-H vibration in the complexes from 6 to 10 times. (c) 2006 Elsevier B.V. All rights reserved.

机译：乙烯与硝酸和亚硝酸（反式和顺式）酸形成的配合物已通过从头算（SCF和MP2）和B3LYP（6-311 ++ G（d，p）基集）进行了研究。已针对所研究的复合物进行了完整的几何优化。建立了复合物的最稳定结构。考虑到解离能的校正值，可以按如下顺序排列研究的氢键配合物：C2H4中心点中心点中心点HONO2> C2H4中心点中心点中心点HONO-trans> C2H4中心点中心点中心点-顺式在配合物中，酸起质子供体的作用，与乙烯形成π型氢键。由氢键引起的振动特性（振动频率和红外强度）的预测变化与实验测得的结果非常吻合。硝酸中拉伸OH振动的预测频移最大（-210cm（-1）），然后是反-HONO（-141 cm（-1））和顺-HONO（-109 cm）的移位（-1））。该计算预测复合物中拉伸的O-H振动的IR强度将从6倍增加到10倍。（c）2006 Elsevier B.V.保留所有权利。

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2007年第4期|共6页
作者
Dimitrova Y;
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正文语种 eng
中图分类分析化学;
关键词
hydrogen bonding; nitric; nitrous acid-ethene; ab initio; DFT; VIBRATIONAL-SPECTRA; SOLID ARGON; INFRARED-SPECTRA; PREDICTION; STABILITY; AMMONIA; BASES; ICE;

机译：氢键;硝酸;亚硝酸-乙烯;从头开始;DFT;振动光谱;固态氩;红外光谱;预测;稳定性;氨;碱;冰;

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Hydrogen-bonded complexes of nitrous and nitric acids with ethene - Ab initio and DFT studies

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