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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Determinations of Ionization Potential and Electron Affinity of Glycinamide Using Density Functional Theory
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Theoretical Determinations of Ionization Potential and Electron Affinity of Glycinamide Using Density Functional Theory

机译：密度泛函理论确定甘氨酰胺的电离势和电子亲和力

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摘要

Accurate vertical (adiabatic) ionization potential (IP) and valence electron affinity (EA) of glycinamide, including its possible conformers, have been determined employing density functional theory (B3LYP) with 6-311++G~(**) and 6-311G~(**) basis sets, respectively. The calculated adiabatic IPs are 8.60, 8.57, 8.52, and 8.49 eV for conformer IA, IIA, IIIA, and IV, respectively, decreasing gradually with the decreasing of their relative stabilities. Comparisons with glycine indicate that the substitute of -NH_2 for -OH in glycine decreases its ionization potential. In various solutions, IPs decrease apparently with respect to those in the gas phase. All electron affinities of glycinamide conformers are negative values in the gas phase, indicating that the anionic states are unstable with respect to electron autodetachment vertically and adiabatically. On the contrary, all of the adiabatic EAs in solution possess positive values and become larger and larger with the increasing of dielectric constants. Additionally, the IPs and EAs for hydrated glycinamide with one, two, and three water molecules have been explored. Finally, all kinds of chemical quantities associated with the IP and EA, such as electronegativity, chemical potential, chemical hardness, and chemical softness, have also been determined.
机译：使用密度泛函理论（B3LYP），6-311 ++ G〜（**）和6-确定了甘氨酰胺的准确垂直（绝热）电离电势（IP）和价电子亲和力（EA），包括其可能的构象体。分别为311G〜（**）基集。对于构象异构体IA，IIA，IIIA和IV，计算出的绝热IPs分别为8.60、8.57、8.52和8.49 eV，随着其相对稳定性的降低而逐渐降低。与甘氨酸的比较表明，甘氨酸中的-OH_2取代了-NH_2会降低其电离电势。在各种解决方案中，IP相对于气相IP明显减少。甘氨酰胺构象异构体的所有电子亲和力在气相均为负值，表明阴离子态相对于垂直和绝热的电子自解离是不稳定的。相反，溶液中的所有绝热EA都具有正值，并且随着介电常数的增加而变得越来越大。此外，还研究了具有一个，两个和三个水分子的水合甘氨酰胺的IP和EA。最后，还确定了与IP和EA相关的所有化学量，例如电负性，化学势，化学硬度和化学柔软度。

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