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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >[NHN]~+ Hydrogen Bonding in Protonated l,8-Bis(dimethylamino)-2,7-dimethoxynaphthalene.X-ray Diffraction,Infrared,and Theoretical ab Initio and DFT Studies
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[NHN]~+ Hydrogen Bonding in Protonated l,8-Bis(dimethylamino)-2,7-dimethoxynaphthalene.X-ray Diffraction,Infrared,and Theoretical ab Initio and DFT Studies

机译：质子化的1,8-双（二​​甲基氨基）-2,7-二甲氧基萘中的[NHN]〜+氢键.X射线衍射，红外和理论从头算和DFT研究

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摘要

Structural (X-ray diffraction),infrared spectroscopic,and theoretical MP2 and DFT studies on the HBr and DBr adducts of l,8-bis(dimethylamino)2,7-dimethoxynaphthalene ((CH_3O)_2 centre dot DMAN) were performed.This particular proton sponge has been chosen for its strong basicity and display of the buttressing effect influencing the hydrogen bond dynamics and properties.The studies revealed a symmetric,planar DMAN centre dot H~+ cation with a short (NHN)~+ hydrogen bond of 2.567(3) A.The X-ray diffraction results suggest that the proton is in the central position in the bridge,while the calculations show two potential energy minima with the zero point energy level close to the top of the barrier.The infrared spectra display an (NHN)~+ band at 488 cm~(-1) and an (NDN)~+ band at 235 cm~(-1),respectively.It gives the isotopic ratio of 2.08,the highest value reported to date.Such a result suggests a peculiar shape of the potential for the proton motion,characterized by an extremely high positive anharmonicity.The calculations reproduce this particular potential,yielding an ISR value displaying a very good agreement with the experimental one.The anharmonic frequencies,however,show the discrepancy between the observed and calculated transitions.
机译：对1,8-双（二​​甲基氨基）2,7-二甲氧基萘（（CH_3O）_2中心点DMAN）的HBr和DBr加合物进行了结构（X射线衍射），红外光谱和理论MP2和DFT研究。选择特定的质子海绵是因为其强碱性，并显示出影响氢键动力学和性质的支撑效应。研究表明，对称的，平面的DMAN中心点H〜+阳离子具有短的（NHN）〜+氢键，为2.567。 （3）A.X射线衍射结果表明质子位于电桥的中心位置，计算结果表明两个势能极小值的零点能级接近势垒的顶部。红外光谱显示分别在488 cm〜（-1）的（NHN）〜+带和235 cm〜（-1）的（NDN）〜+带。其同位素比为2.08，是迄今为止报道的最高值。结果表明质子运动的潜在形状奇特，其特征是极高的位置计算结果重现了这一特殊的潜力，其ISR值与实验值具有很好的一致性。然而，非谐频率显示了观测到的跃迁与计算得出的跃迁之间的差异。

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