A Study of 2-Iodobutane by Rotational Spectroscopy
Eric A Arsenault1, Daniel A Obenchain1, Yoon Jeong Choi1
1Department of Chemistry, Wesleyan University , Hall-Atwater Laboratories, 52 Lawn Avenue, Middletown, Connecticut 06459, United States.
This study measured rotational transitions of 2-iodobutane using microwave spectroscopy. Researchers determined the nuclear quadrupole coupling tensor for different conformers and isotopologues, providing structural insights.
Area of Science:
- Molecular Spectroscopy
- Physical Chemistry
- Quantum Chemistry
Background:
- Understanding molecular structure and dynamics is crucial in chemistry.
- Conformational analysis and isotopic effects provide detailed molecular information.
- Nuclear quadrupole coupling (χ) offers insights into electronic environments around nuclei.
Purpose of the Study:
- To investigate the rotational transitions of 2-iodobutane (sec-butyl-iodide).
- To determine the complete nuclear quadrupole coupling tensor (χ) for various conformers and isotopologues.
- To elucidate structural parameters and conformational effects using spectroscopic data.
Main Methods:
- Jet-pulsed Fourier transform microwave spectroscopy was employed for high-resolution measurements.
- Measurements were conducted over the 5.5–16.5 GHz frequency range.
- Ab initio calculations were used in conjunction with experimental data for structural determination.
Main Results:
- Rotational constants, centrifugal distortion constants, and nuclear spin-rotation constants were determined for gauche, anti, and gauche' conformers.
- The complete nuclear quadrupole coupling tensor (χ) of iodine was obtained for all studied species.
- Isotopic substitution enabled the determination of the rs structure for the carbon backbone and fitting of r0 structural parameters for the gauche conformer.
Conclusions:
- Conformational and isotopic differences significantly influence the iodine nucleus's quadrupole coupling tensor.
- The study provides precise structural data for 2-iodobutane conformers.
- Microwave spectroscopy combined with isotopic substitution is a powerful tool for molecular structure elucidation.
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