High-Resolution Spectroscopy and Structure of Heavy Carbon Subchalcogenides: Tricarbon Selenide, C3Se
Thomas Salomon1, Weslley G D P Silva1,2, John B Dudek3
1I. Physikalisches Institut, Universität zu Köln, Zülpicher Str. 77, 50937 Köln, Germany.
The Journal of Physical Chemistry. A
|October 9, 2024
Summary
Spectroscopic analysis of linear tricarbon selenide (C3Se) reveals its molecular structure for the first time. This study determines the precise carbon-selenium bond length using advanced infrared and microwave techniques.
Area of Science:
- Molecular Spectroscopy
- Quantum Chemistry
- Inorganic Chemistry
Background:
- Linear carbon-selenium compounds are underexplored molecular systems.
- Previous spectroscopic data for C3Se was unavailable.
Purpose of the Study:
- To spectroscopically characterize linear tricarbon selenide (C3Se) for the first time.
- To determine the equilibrium carbon-selenium bond length of C3Se.
Main Methods:
- High-resolution infrared spectroscopy of laser ablation products.
- Chirped-pulse microwave spectroscopy of discharge products.
- High-level quantum-chemical calculations (coupled-cluster level).
Main Results:
- First spectroscopic detection of linear C3Se, including five isotopologues.
- Identification of the ν1 vibrational fundamental around 2039 cm⁻¹.
- Determination of rotational constants for multiple C3Se isotopologues.
Conclusions:
- Accurate semiexperimental equilibrium carbon-selenium bond length derived.
- Provides fundamental molecular data for linear C3Se.
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