Site or Protonation of Alkyl- and Arylhydrazines Probed by ~(14)N, ~(15)N, and ~(13)C NMR Relaxation and Quantum Chemical Calculations

Alessandro Bagno; Enzo Menna; Elisabetta Mezzina; Gianfranco Scorrano; Domenico Spinelli

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Site or Protonation of Alkyl- and Arylhydrazines Probed by ~(14)N, ~(15)N, and ~(13)C NMR Relaxation and Quantum Chemical Calculations

机译：〜（14）N，〜（15）N和〜（13）C NMR弛豫和量子化学计算探测的烷基和芳基肼的位点或质子化

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The protonation site of some alkyl- (MeNHNH_2 and Me_2NNH_2) and aryl- (ArNHNH_2, Ar = Ph, 4-OMeC_6H_4, 4-NO_2C_6H_4) hydrazines has been investigated in water methanol, and dimethyl sulfoxide as solvents by measuring the change in the relaxation rate of ~(14)N, ~(15)N, and ~(13)C between the neutral and protonated forms. The relative stability of the two protonated forms was also investigated theoretically by means of semiempirical and ab initio calculations. The preferred protonation site of 1,1-dimethylhydrazine is the alkylated nitrogen, whereas methylhydrazine may also undergo protonation at the unsubstituted nitrogen. Phenylhydrazine and 4-nitrophenylhydrazine are protonated at the primary amine nitrogen, whereas 4-methoxyphenylhydrazine undergoes protonation at both nitrogens.

机译：通过测量弛豫度的变化，研究了一些烷基-（MeNHNH_2和Me_2NNH_2）和芳基-（ArNHNH_2，Ar = Ph，4-OMeC_6H_4，4-NO_2C_6H_4）肼的质子化位点。中性和质子化形式之间〜（14）N，〜（15）N和〜（13）C的比率理论上还通过半经验和从头算的方法研究了两种质子化形式的相对稳定性。 1，1-二甲基肼的优选质子化位点是烷基化的氮，而甲基肼也可以在未取代的氮处经历质子化。苯肼和4-硝基苯基肼在伯胺氮原子上质子化，而4-甲氧基苯基肼在两个氮原子上质子化。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第17期|共5页
作者
Alessandro Bagno; Enzo Menna; Elisabetta Mezzina; Gianfranco Scorrano; Domenico Spinelli;
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中图分类物理化学（理论化学）、化学物理学;
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1. Site or Protonation of Alkyl- and Arylhydrazines Probed by ~(14)N, ~(15)N, and ~(13)C NMR Relaxation and Quantum Chemical Calculations [J] . Alessandro Bagno, Enzo Menna, Elisabetta Mezzina, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第17期

机译：〜（14）N，〜（15）N和〜（13）C NMR弛豫和量子化学计算探测的烷基和芳基肼的位点或质子化
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4. Quantum chemical investigations on the molecular structure, FTIR, UV-Vis and HOMO-LUMO analysis of 15-16-epoxy-7b, 9a dihydroxylabdane 13(16), 14-dien-6-one [C] . Anshul Uppal, Kamni Pathania, Yugal Khajuria International Conference on Condensed Matter and Applied Physics . 2017

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7. Plakilactones G and H from a marine sponge. Stereochemical determination of highly flexible systems by quantitative NMR-derived interproton distances combined with quantum mechanical calculations of C-13 chemical shifts [O] . Di Micco Simone, Zampella Angela, DAuria Maria Valeria, 2013

机译：来自船用海绵的内酯G和H。定量NMR衍生的质子距离与C-13化学位移的量子力学计算相结合，对高度灵活的系统进行立体化学测定
8. NMR (Nuclear Magnetic Resonance) Investigations of Liquid Propellant Systems Consisting of Alkyl- and Hydroxyl-Ammonium Nitrates. Part 1. Characterization of Carbon-13, Proton, and Nitrogen-15 NMR Spectra and Analytical Applicatio [R] . Bulusu, S., Dudley, R. L. 1986

机译：由烷基 - 和羟基 - 硝酸铵组成的液体推进剂系统的NmR（核磁共振）研究。第1部分：碳-13，质子和氮-15核磁共振谱的表征和分析应用

Site or Protonation of Alkyl- and Arylhydrazines Probed by ~(14)N, ~(15)N, and ~(13)C NMR Relaxation and Quantum Chemical Calculations

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