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Updated: Dec 23, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
The Conformational Landscape, Internal Rotation, and Structure of 1,3,5-Trisilapentane using Broadband Rotational
Atef Jabri1, Frank E Marshall2, William Raymond Neal Tonks3
1Laboratoire Interuniversitaire des Systèmes Atmosphériques, CNRS UMR 7583, Université Paris-Est Créteil & Université de Paris, Institut Pierre Simon Laplace, 61 avenue du Général de Gaulle, Créteil cedex F-94010, France.
Abstract:
The rotational spectrum of 1,3,5-trisilapentane was observed on a chirped-pulse Fourier transform microwave spectrometer and is reported. During assignment, multiple conformations of the molecule were identified in the molecular beam. Prior quantum-chemical calculations performed on the molecule show that the identified spectra correspond to the lowest three calculated energetic structures. These structures are of C2 (Conf.1), C2 (Conf.2), and C1 (Conf.3) symmetry, with relative energy ordering of Conf.1 < Conf.3 < Conf.2, which is in stark contrast to n-pentane and all known silicon-substituted n-pentane derivatives. This is found to most likely arise from the elongation of the Si-C bond and the size of the silicon atoms providing for the C2 and C1 structures relieving steric hindrance in comparison to that of the C2. In the C2 and C1 conformers, splitting in the spectra due to internal rotation of the -SiH3 end groups of 1,3,5-trisilapentane was observed and determined. The C2 equivalent V3 values are 368.46(33) cm-1, and the C1V3 values are 347.78(21) and 360.18(88) cm-1, respectively. These barriers are compared to similar species in order to help verify their veracity and are determined to be accurate based on similar molecular silyl rotors.
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