Hydration of ion-biomolecule complexes:Ab initio calculations and gas-phase vibrational spectroscopy of K~+(indole)_m(H_2O)_n

Dorothy J.Miller; James M.Lisy

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Hydration of ion-biomolecule complexes:Ab initio calculations and gas-phase vibrational spectroscopy of K~+(indole)_m(H_2O)_n

机译：离子-生物分子复合物的水合：K〜+（吲哚）_m（H_2O）_n的从头算和气相振动光谱

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In recent years neutral indole(H_2O)_n clusters have been used to model the hydration of biomolecules containing an indole moiety.Both experimental and theoretical studies of the binary indole…OH_2 system show NH…OH sigma hydrogen-bonding.By introducing a cation to the indole…OH_2 model,cation…pi and ion…dipole electrostatic interactions are placed in direct competition with conventional indole…OH_2 hydrogen-bonding.The effects,arising from a monovalent potassium cation on(indole)_m(H_2O)_n clusters,were investigated using infrared photodissociation spectroscopy in the OH and NH stretching regions.In K~+(indole)_1(H_2O)_(n<=4)and K~+(indole)_2(H_2O)_(mM=3)clusters,the electrostatic ion…ligand interaction inhibits the formation of an indole NH…OH_2 sigma hydrogen-bond.However,indole…H_2O pi hydrogen-bonding via the five-membered indole ring is observed with three or more ligands around the ion.

机译：近年来，中性吲哚（H_2O）_n团簇已用于模拟包含吲哚部分的生物分子的水合作用。对二元吲哚…OH_2体系的实验和理论研究均显示NH…OHσ氢键。通过将阳离子引入吲哚…OH_2模型，阳离子…π和离子…偶极子的静电相互作用与常规吲哚…OH_2氢键直接竞争。一价钾阳离子对（吲哚）_m（H_2O）_n团簇的影响在OH和NH拉伸区域使用红外光解离光谱进行了研究。在K〜+（吲哚）_1（H_2O）_（n <= 4）和K〜+（吲哚）_2（H_2O）_（mM = 3）团簇中，静电离子…配体相互作用抑制了吲哚NH…OH_2 sigma氢键的形成。但是，观察到通过五元吲哚环的吲哚…H_2O pi氢键在离子周围有三个或更多配体。

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《The Journal of Chemical Physics》 |2006年第18期|共8页
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Dorothy J.Miller; James M.Lisy;
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1. Hydration of ion-biomolecule complexes:Ab initio calculations and gas-phase vibrational spectroscopy of K~+(indole)_m(H_2O)_n [J] . Dorothy J.Miller, James M.Lisy The Journal of Chemical Physics . 2006,第18期

机译：离子-生物分子复合物的水合：K〜+（吲哚）_m（H_2O）_n的从头算和气相振动光谱
2. Gas-phase vibrational spectroscopy and ab initio calculations of Rb~+(H_2O)_n and Rb~+(H_2O)_nAr cluster ions [J] . Nicely A.L., Miller D.J., Lisy J.M. Journal of Molecular Spectroscopy . 2009,第2期

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Hydration of ion-biomolecule complexes:Ab initio calculations and gas-phase vibrational spectroscopy of K~+(indole)_m(H_2O)_n

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