The badger-bauer rule revisited: Correlation of proper blue frequency shifts in the OC hydrogen acceptor with morphed hydrogen bond dissociation energies in OC-HX (X = F, Cl, Br, I, CN, CCH)

Rivera-Rivera L.A.; McElmurry B.A.; Scott K.W.; Lucchese R.R.; Bevan J.W.

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The badger-bauer rule revisited: Correlation of proper blue frequency shifts in the OC hydrogen acceptor with morphed hydrogen bond dissociation energies in OC-HX (X = F, Cl, Br, I, CN, CCH)

机译：重新探讨了Badr-bauer规则：OC-HX中OC氢受体中适当的蓝色频移与变形的氢键解离能相关（X = F，Cl，Br，I，CN，CCH）

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Potential morphing has been applied to the investigation of proper blue frequency shifts, Δν_0 in CO, the hydrogen acceptor complexing in the hydrogen bonded series OC-HX (X= F, Cl, Br, I, CN, CCH). Linear correlations of morphed hydrogen bonded ground dissociation energies D_0 with experimentally determined Δν0 free from matrix and solvent effects demonstrate consistency with original tenets of the Badger-Bauer rule (J. Chem. Phys. 1937, 5, 839-51). A model is developed that provides a basis for explaining the observed linear correlations in the range of systems studied. Furthermore, the generated calibration curve enables prediction of dissociation energies for other related but different complexes. The latter include D_0 for H_2O-CO, H_2S-CO, and CH_3OH-CO which are predicted by interpolation and found to be 355(13), 171(11), and 377(14) cm~(-1) respectively from available experimentally determined proton acceptor shifts. Results from this study will also be discussed in relation to investigations in which CO has been used as a probe of heme protein active sites.

机译：潜在的形变已应用于研究适当的蓝色频移，CO中的Δν_0，氢键系列OC-HX（X = F，Cl，Br，I，CN，CCH）中的氢受体配合物。变形的氢键结合的离解能D_0与实验确定的Δν0的线性相关性不受基质和溶剂的影响，证明与Badger-Bauer规则的原始原理一致（J. Chem。Phys。1937，5，839-51）。开发了一个模型，该模型为解释在研究的系统范围内观察到的线性相关性提供了基础。此外，所生成的校准曲线使得能够预测其他相关但不同的络合物的解离能。后者包括通过内插法预测的H_2O-CO，H_2S-CO和CH_3OH-CO的D_0，分别为355（13），171（11）和377（14）cm〜（-1）。实验确定的质子受体位移。该研究的结果还将与其中CO被用作血红素蛋白活性位点探针的研究相关地进行讨论。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2013年第35期|共7页
作者
Rivera-Rivera L.A.; McElmurry B.A.; Scott K.W.; Lucchese R.R.; Bevan J.W.;
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rule; frequency; hydrogen;

机译：规则;频率;氢;

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1. The badger-bauer rule revisited: Correlation of proper blue frequency shifts in the OC hydrogen acceptor with morphed hydrogen bond dissociation energies in OC-HX (X = F, Cl, Br, I, CN, CCH) [J] . Rivera-Rivera L.A., McElmurry B.A., Scott K.W., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2013,第35期

机译：重新探讨了Badr-bauer规则：OC-HX中OC氢受体中适当的蓝色频移与变形的氢键解离能相关（X = F，Cl，Br，I，CN，CCH）
2. Charge-Shift Bonding in Xenon Hydrides: An NBO/NRT Investigation on HXeY···HX (Y = Cl, Br, I; X = OH, Cl, Br, I, CCH, CN) via H-Xe Blue-Shift Phenomena [J] . Zhang Guiqiu, Su Yue, Zou Xiaoran, Frontiers in Chemistry . 2020,第1期

机译：氙氢化物中的电荷转移键合：对HXEY的NBO / NRT调查···HX（Y = CL，B，I; X = OH，CL，CL，CCH，CCH，CN）通过H-XE蓝移现象
3. New look at the Badger-Bauer rule: Correlations of spectroscopic IR and NMR parameters with hydrogen bond energy and geometry. FHF complexes [J] . Tupikina E. Yu., Denisov G. S., Melikova S. M., Journal of Molecular Structure . 2018,第期

机译：新看獾 - 鲍尔规则：光谱IR和NMR参数的相关性与氢键能量和几何形状。 FHF复合物
4. LEWIS ACID-BASE INTERACTIONS. PART ONE: THE EXTENSION AND LIMITATIONS OF THE FREQUENCY SHIFT-ENTHALPY CORRELATIONS OF HYDROGEN BONDING SYSTEMS. PART TWO: EXTENSION AND REFINEMENT OF THE E AND C CORRELATION. [D] . VOGEL, GLENN CHARLES. 1970

机译：路易斯酸基相互作用。第一部分：氢键系统的频率转换-焓相关性的扩展和局限性。第二部分：E和C相关性的扩展和完善。
5. Charge-Shift Bonding in Xenon Hydrides: An NBO/NRT Investigation on HXeY···HX (Y = Cl Br I; X = OH Cl Br I CCH CN) via H-Xe Blue-Shift Phenomena [O] . Guiqiu Zhang, Yue Su, Xiaoran Zou, 2020

机译：氙氢化物中的电荷转移键：通过H-Xe蓝移现象对HXeY··HX（Y = ClBrI； X = OHClBrICCHCN）进行NBO / NRT研究
6. Ab initio and AIM theoretical analysis of hydrogen-bond radius of HD (D = F, Cl, Br, CN, HO, HS and CCH) donors and some acceptors [O] . Raghavendra B, Mandal Pankaj K, Arunan E 2006

机译：HD（D = F，Cl，Br，CN，HO，HS和CCH）供体和一些受体的氢键半径的从头算和AIM理论分析

The badger-bauer rule revisited: Correlation of proper blue frequency shifts in the OC hydrogen acceptor with morphed hydrogen bond dissociation energies in OC-HX (X = F, Cl, Br, I, CN, CCH)

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