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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Gas-Phase Experimental and Theoretical Studies of Adenine, Imidazole, Pyrrole, and Water Non-Covalent Complexes
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Gas-Phase Experimental and Theoretical Studies of Adenine, Imidazole, Pyrrole, and Water Non-Covalent Complexes

机译：腺嘌呤，咪唑，吡咯和水非共价配合物的气相实验和理论研究

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摘要

We present both experimental and theoretical gas-phase studies of several noncovalent complexes of elementary molecules fo biological interest: adenine, imidazole, pyrrole, and water. By means of charge-transfer collisions between those complexes and laser-excited atoms, dipole-bound cluster anions are observed. This Rydberg electron transfer (RET) spectroscopic technique is used to experimentally determine the very weak excess electron binding energies of the complex anions. Theoretical calculations which rely on a homemade semiempirical intermolecular force field allow for the determination of the structures of the low-lying equilibrium configuration of the neutral complexes. The electrostatic properties of these configurations (dipole moments, quadrupole moments, etc.) lead to predicted excess electron binding energies which are compared to the experimental values. This comparison provides a test of the validity of the employed methoids, as discussed in the case of the five studied complexes: adenine-imidazole, adenine-pyrrole, adenine-water, pyrrole-water, and imidazole-water.
机译：我们提出了一些生物学上感兴趣的基本分子非共价配合物的实验和理论气相研究：腺嘌呤，咪唑，吡咯和水。通过这些配合物和激光激发原子之间的电荷转移碰撞，观察到偶极结合的簇阴离子。这种里德堡电子转移（RET）光谱技术用于通过实验确定复合阴离子的非常弱的过量电子结合能。依靠自制的半经验分子间力场的理论计算可以确定中性配合物的低位平衡构型的结构。这些构型的静电性质（偶极矩，四极矩等）会导致预测的过量电子结合能，并将其与实验值进行比较。这种比较提供了对所使用的甲基方法的有效性的测试，如以下五个研究的配合物所讨论的：腺嘌呤-咪唑，腺嘌呤-吡咯，腺嘌呤-水，吡咯-水和咪唑-水。

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