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Measurements of the microwave spectrum and calculations of the molecular structure for η4-butadiene osmium tricarbonyl.

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Title: Measurements of the microwave spectrum and calculations of the molecular structure for η4-butadiene osmium tricarbonyl.
Authors: Daly, Adam M.1 (AUTHOR), Kukolich, Stephen G.1 (AUTHOR) Kukolich@arizona.edu
Source: Journal of Molecular Spectroscopy. Dec2025, Vol. 413, pN.PAG-N.PAG. 1p.
Subjects: Microwave spectroscopy, Molecular structure, Molecular rotation, Organometallic compounds, Nuclear quadrupole resonance, Molecular models, Computational chemistry
Abstract: The microwave spectrum of η4-butadiene osmium tricarbonyl was measured in the 6–12 GHz frequency range using a Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometer. The rotational constants for the 192Os isotopologues were determined to have the following values: A = 939.4(2), B = 849.08(1) and C = 816.71(1) MHz. The centrifugal distortion constant is D J = 0.60(7) kHz. 16 a-dipole transitions were measured and included in the fit. Extensive high-level G16 calculations were made using DFT methods with various basis sets, including core-potentials (ECP). The best structure was calculated with Gaussian 16 using B3LYP/def2-QZVPP, which includes a core potential (ECP). The best calculated values are in very good agreement with the experimental values. [Display omitted] • First microwave spectrum measurements for the butadiene osmium tricarbonyl complex. • Extensive high level calculations on the molecular structure and nuclear quadrupole coupling for this complex. • First gas-phase structural data for the butadiene osmium tricarbonyl complex. • Demonstrated that core potential (ECP) basis sets give excellent calculated structures. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:The microwave spectrum of η4-butadiene osmium tricarbonyl was measured in the 6–12 GHz frequency range using a Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometer. The rotational constants for the 192Os isotopologues were determined to have the following values: A = 939.4(2), B = 849.08(1) and C = 816.71(1) MHz. The centrifugal distortion constant is D J = 0.60(7) kHz. 16 a-dipole transitions were measured and included in the fit. Extensive high-level G16 calculations were made using DFT methods with various basis sets, including core-potentials (ECP). The best structure was calculated with Gaussian 16 using B3LYP/def2-QZVPP, which includes a core potential (ECP). The best calculated values are in very good agreement with the experimental values. [Display omitted] • First microwave spectrum measurements for the butadiene osmium tricarbonyl complex. • Extensive high level calculations on the molecular structure and nuclear quadrupole coupling for this complex. • First gas-phase structural data for the butadiene osmium tricarbonyl complex. • Demonstrated that core potential (ECP) basis sets give excellent calculated structures. [ABSTRACT FROM AUTHOR]
ISSN:00222852
DOI:10.1016/j.jms.2025.112050