A systematic study of the valence electronic structure of cyclo(Gly–Phe), cyclo(Trp–Tyr) and cyclo(Trp–Trp) dipeptides in the gas phase,Physical Chemistry Chemical Physics

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A systematic study of the valence electronic structure of cyclo(Gly–Phe), cyclo(Trp–Tyr) and cyclo(Trp–Trp) dipeptides in the gas phase
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-11-19 , DOI: 10.1039/d1cp04050b
Elena Molteni _{1,

2} , Giuseppe Mattioli ₁ , Paola Alippi ₁ , Lorenzo Avaldi ₁ , Paola Bolognesi ₁ , Laura Carlini ₁ , Federico Vismarra _{3,

4} , Yingxuan Wu _{3,

4} , Rocio Borrego Varillas ₄ , Mauro Nisoli _{3,

4} , Manjot Singh ₅ , Mohammadhassan Valadan _{5,

6} , Carlo Altucci _{5,

6} , Robert Richter ₇ , Davide Sangalli _{1,

2}

Affiliation

The electronic energy levels of cyclo(glycine–phenylalanine), cyclo(tryptophan–tyrosine) and cyclo(tryptophan–tryptophan) dipeptides are investigated with a joint experimental and theoretical approach. Experimentally, valence photoelectron spectra in the gas phase are measured using VUV radiation. Theoretically, we first obtain low-energy conformers through an automated conformer–rotamer ensemble sampling scheme based on tight-binding simulations. Then, different first principles computational schemes are considered to simulate the spectra: Hartree–Fock (HF), density functional theory (DFT) within the B3LYP approximation, the quasi-particle GW correction, and the quantum-chemistry CCSD method. Theory allows assignment of the main features of the spectra. A discussion on the role of electronic correlation is provided, by comparing computationally cheaper DFT scheme (and GW) results with the accurate CCSD method.

中文翻译：

气相中环（Gly-Phe）、环（Trp-Tyr）和环（Trp-Trp）二肽的价电子结构的系统研究

环（甘氨酸-苯丙氨酸）、环（色氨酸-酪氨酸）和环（色氨酸-色氨酸）二肽的电子能级采用联合实验和理论方法进行了研究。实验上，气相中的价光电子光谱是使用 VUV 辐射测量的。从理论上讲，我们首先通过基于紧束缚模拟的自动构象异构体-旋转异构体集合采样方案获得低能构象异构体。然后，考虑不同的第一原理计算方案来模拟光谱：Hartree-Fock (HF)、B3LYP 近似内的密度泛函理论 (DFT)、准粒子 GW 校正和量子化学 CCSD 方法。理论允许分配光谱的主要特征。提供了关于电子相关作用的讨论，

更新日期：2021-11-24

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