重碳亚钙苷的高分辨率光谱和结构:三碳硒化物 C3Se。

IF 2.7 2区 化学 Q3 CHEMISTRY, PHYSICAL
The Journal of Physical Chemistry A Pub Date : 2024-10-24 Epub Date: 2024-10-09 DOI:10.1021/acs.jpca.4c05475
Thomas Salomon, Weslley G D P Silva, John B Dudek, Jürgen Gauss, Stephan Schlemmer, Jennifer van Wijngaarden, Sven Thorwirth
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引用次数: 0

摘要

通过结合使用高分辨率红外和微波技术,首次对线性三碳硒 C3Se 进行了光谱研究。在用 He 进行自由喷射膨胀的过程中,对碳硒目标的激光烧蚀产物进行了探测,在波长为 5 μm 的红外波段完成了最初的光谱探测,以寻找 ν1 基本振动。除了发现以约 2039 cm-1 为中心的最丰富同位素物种 C380Se 的波段外,还探测到了 C382Se、C378Se、C376Se 和 C377Se 同素异形体的相应波段。利用啁啾脉冲微波光谱法,在硒吩放电产物 c-C4H4Se 的超音速喷射膨胀中观察到了 8-18 GHz 频率范围内五种 C3Se 同素异形体的纯旋转光谱。光谱分析以在耦合簇理论水平上使用大相关一致基集进行的高水平量子化学计算结果为指导。利用实验得出的五种同素异形体的基态旋转常数和计算得出的零点振动修正,得出了准确的半实验平衡碳-硒键长。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
High-Resolution Spectroscopy and Structure of Heavy Carbon Subchalcogenides: Tricarbon Selenide, C3Se.

Linear tricarbon selenide, C3Se, has been studied spectroscopically for the first time using a combination of high-resolution infrared and microwave techniques. Probing laser ablation products from carbon-selenium targets in a free jet expansion with He, initial spectroscopic detection was accomplished in the infrared at a wavelength of 5 μm in search of the ν1 vibrational fundamental. Along with the band of the most abundant isotopic species C380Se found centered at about 2039 cm-1, the corresponding bands of the C382Se, C378Se, C376Se, and C377Se isotopologues were also detected. Pure rotational spectra of the five C3Se isotopologues in the 8-18 GHz frequency range were observed in a supersonic jet expansion using chirped-pulse microwave spectroscopy of the discharge products of selenophene, c-C4H4Se. Spectroscopic analyses were guided by results from high-level quantum-chemical calculations carried out at the coupled-cluster level of theory using large correlation-consistent basis sets. Using the experimentally derived ground-state rotational constants of five isotopologues and calculated zero-point vibrational corrections, an accurate semiexperimental equilibrium carbon-selenium bond length is derived.

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来源期刊
The Journal of Physical Chemistry A
The Journal of Physical Chemistry A 化学-物理:原子、分子和化学物理
CiteScore
5.20
自引率
10.30%
发文量
922
审稿时长
1.3 months
期刊介绍: The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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