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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Photoelectron Spectra of Some Important Biological Molecules: Symmetry-Adapted-Cluster Configuration Interaction Study
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Photoelectron Spectra of Some Important Biological Molecules: Symmetry-Adapted-Cluster Configuration Interaction Study

机译：一些重要的生物分子的光电子能谱：对称适应的群集配置相互作用研究。

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In this work, the valence vertical ionization energies (up to 5) of some important biologically active molecules including 2,4-dinitrophenol, 2,4-dinitroanisole, nicotinic acid, nicotinic acid methyl ester, nicotinamide, N,N-diethylnicotinamide, barbituric acid, uric acid, cytosine, β-carotene, and menadione were calculated in the gas phase and compared with the experimental data reported in the literature. The symmetry-adapted-cluster configuration interaction (SAC-CI) general-R method was used to calculate the ionization energies. The intensity of each ionization band was evaluated using the monopole approximation. Comparison of the calculated photoelectron spectrum of each molecule with its corresponding experimental spectra allowed for assigning the photoelectron bands by natural bonding orbital (NBO) calculations even though some of the associated bands were significantly overlapped for some molecules. Among the considered molecules, there was no agreement between the experimental and calculated photoelectron spectrum of β-carotene. The reason for this disagreement was theoretically investigated and attributed to the degradation and decomposition of β-carotene. The calculated first ionization energies of the considered molecules were correlated with their Huckel k~index to obtain Coulomb (α) and resonance (β) integrals of the Huckel molecular orbital theory for the biomolecules considered in this study. A linear correlation was found between the first ionization energy and the Huckel k-index.
机译：在这项工作中，一些重要的生物活性分子的价态垂直电离能（最高5）包括2，4-二硝基苯酚，2，4-二硝基苯甲醚，烟酸，烟酸甲酯，烟酰胺，N，N-二乙基烟酰胺，巴比妥酸在气相中计算酸，尿酸，胞嘧啶，β-胡萝卜素和甲萘醌，并与文献中报道的实验数据进行比较。采用对称自适应簇构型相互作用（SAC-CI）general-R方法计算电离能。使用单极近似法评估每个电离带的强度。将每个分子的计算电子光谱与其相应的实验光谱进行比较，可以通过自然键合轨道（NBO）计算分配光电子能带，即使某些分子的相关能带明显重叠。在所考虑的分子中，β-胡萝卜素的实验电子光谱与计算得出的光电子光谱之间没有一致性。从理论上研究了这种分歧的原因，并将其归因于β-胡萝卜素的降解和分解。将所考虑的分子的计算出的第一电离能与它们的Huckel k〜指数相关联，以获得本研究中所考虑的生物分子的Huckel分子轨道理论的库仑（α）和共振（β）积分。发现第一电离能与Huckel k指数之间存在线性关系。

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