Effects of chlorination and deoxiribose substitution on electron density distribution in indazole molecule studied by ~(35)Cl NQR spectroscopy and ab initio calculations

J. N. Latosinska; J. Kasprzak; Z. Kazimierczuk

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Effects of chlorination and deoxiribose substitution on electron density distribution in indazole molecule studied by ~(35)Cl NQR spectroscopy and ab initio calculations

机译：〜（35）Cl NQR光谱和从头算计算研究氯化和去氧鸟糖取代对吲唑分子电子密度分布的影响

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NQR frequencies were determined on ~(35)Cl isotope for a few chloroindazoles and two chloroindazole nucleosides, at the liquid nitrogen temperature. The influence of site of substitution and kind of substituent on the resonance frequency was analysed. The electron density distribution and electrostatic potential in the molecules were calculated by the B3LYP/6-31G~* method and the results were correlated with experimental data. The mean reactivity of chlorine was estimated.

机译：在液氮温度下，在〜（35）Cl同位素上确定了一些氯吲唑和两个氯吲唑核苷的NQR频率。分析了取代位和取代基种类对共振频率的影响。用B3LYP / 6-31G〜*方法计算了分子中的电子密度分布和静电势，并将结果与实验数据进行了比较。估计氯的平均反应性。

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《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 |2000年第2期|共6页
作者
J. N. Latosinska; J. Kasprzak; Z. Kazimierczuk;
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正文语种 eng
中图分类结构化学;
关键词
indazole derivatives; ~(35)Cl NQR; substituent effect; charge distribution; electrostatic potential;

机译：吲唑衍生物;〜（35）Cl NQR;取代基效应;电荷分布;静电势;

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1. Effects of chlorination and deoxiribose substitution on electron density distribution in indazole molecule studied by ~(35)Cl NQR spectroscopy and ab initio calculations [J] . J. N. Latosinska, J. Kasprzak, Z. Kazimierczuk Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2000,第1a2期

机译：〜（35）Cl NQR光谱和从头算计算研究氯化和去氧鸟糖取代对吲唑分子电子密度分布的影响
2. The electronic structure of 2-chloro-2 '-deoxyadenosine (drug) studied by Cl-35-NQR spectroscopy and ab initio calculations [J] . Latosinska JN. Journal of Molecular Structure . 2000,第0期

机译：Cl-35-NQR光谱学和从头算计算研究2-氯-2'-脱氧腺苷（药物）的电子结构
3. The selectronic structure of 2-chloro-2'-deoxyadenosine (drug) studied by ~(35)Cl-NQR spectroscopy and ab initio calculations [J] . J.N.Latosinska Journal of Molecular Structure . 2000,第0期

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5. Raman optical activity: Theory, instrumentation and measurements. Electron transition current density: Ab initio calculation of vibrational transition current density in selected molecules. [D] . Lee, Eunah. 2000

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6. N-H stretching modes of adenosine monomer in solution studied by ultrafast nonlinear infrared spectroscopy and ab-initio calculations [O] . Christian Greve, Nicholas K. Preketes, Rene Costard, -1

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7. Control of ab initio calculation correctness of the electron distribution in chlorine-containing molecules using 35Cl NQR data [O] . Valentin P. Feshin, Elena V. Feshina 2002

机译：使用35Cl NQR数据控制从头计算含氯分子中电子分布的正确性

Effects of chlorination and deoxiribose substitution on electron density distribution in indazole molecule studied by ~(35)Cl NQR spectroscopy and ab initio calculations

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