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首页> 外文期刊>Zeitschrift fur Naturforschung. A, A journal of physical sciences >Conformational Analysis of Chloromethylenimine and its Hydrogen-Bonded Dimers with Water from the Study of Nuclear Qnadrupole Interactions
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Conformational Analysis of Chloromethylenimine and its Hydrogen-Bonded Dimers with Water from the Study of Nuclear Qnadrupole Interactions

机译：从核四极相互作用研究水中氯亚甲基亚胺及其氢键二聚体的构象分析

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摘要

A molecular conformation study on N-Chloromethylenimine and its 1:1 dimeric form with water has been carried out using the ab-initio method at 6-31 G and 6-31 G~* basis set. We consider the two most stable conformers of the N-chloromethylenimine - water binary mixture involving double hydrogen bonds. In all cases the proton affinity has been calculated. Each system considered in this work has the nuclear quadrupole interactions of the nitrogen and chlorine resonant nuclei which have been calculated and compared. It is found that the nuclear quadrupole coupling constant for the nitrogen nucleus increases in the hydrogen bonded complexes and decreases for the chlorine nucleus compared to the monomeric values. The influence of proton affinity is reflected in the nuclear quadrupole coupling constant.
机译：N-氯甲基亚胺及其与水的1：1二聚体形式的分子构象研究是使用ab-initio方法在6-31 G和6-31 G〜*基础上进行的。我们考虑了涉及双氢键的N-氯甲基亚胺-水二元混合物的两个最稳定的构象异构体。在所有情况下，均已计算出质子亲和力。在这项工作中考虑的每个系统都具有已计算和比较的氮和氯共振核的核四极相互作用。发现与键合值相比，氢键配合物中氮核的核四极偶合常数增加，而氯核的核四极偶合常数减小。质子亲和力的影响反映在核四极耦合常数上。

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