Batra Gayatri, Schnell Melanie
Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607, Hamburg, Germany.
Institute of Physical Chemistry, Christian-Albrechts-Universität zu Kiel, Max-Eyth-Str. 1, 24118, Kiel, Germany.
Chemphyschem. 2025 Jan 14;26(2):e202400790. doi: 10.1002/cphc.202400790. Epub 2024 Nov 20.
The rotational spectrum of diphenylsilane was investigated using chirped-pulse Fourier transform microwave spectroscopy in the frequency range of 2-8 GHz. The lowest energy structure of diphenylsilane has C point group symmetry with the C symmetry axis coinciding with the -inertial axis of the molecule. Through the assignment of the main isotopologue as well as singly substituted heavy-atom isotopologues, including C, Si, and Si, we were able to obtain a comprehensive gas-phase structure of diphenylsilane. The structure of diphenylsilane was compared with its oxygen analogue, diphenylether, including a discussion of the barrier height to the large-amplitude motion of the phenyl rings. Furthermore, the structural comparison was extended to include a range of C-Si bond lengths and bond angles from other organosilicon molecules where the silicon atom is bonded to aliphatic and/or aromatic moieties.
使用啁啾脉冲傅里叶变换微波光谱技术在2 - 8吉赫兹的频率范围内研究了二苯基硅烷的转动光谱。二苯基硅烷的最低能量结构具有(C_{s})点群对称性，(C_{s})对称轴与分子的(a) - 惯性轴重合。通过对主要同位素异构体以及单取代重原子同位素异构体（包括(^{13}C)、(^{29}Si)和(^{30}Si)）的归属，我们能够获得二苯基硅烷完整的气相结构。将二苯基硅烷的结构与其氧类似物二苯醚进行了比较，包括对苯环大幅度运动的势垒高度的讨论。此外，结构比较扩展到包括一系列其他有机硅分子的(C - Si)键长和键角，其中硅原子与脂肪族和/或芳香族部分相连。
