Thomas M. C. McFadden's research while affiliated with College of Charleston and other places
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Publications (7)
The molecules 1,1-difluorosilacyclopent-3-ene (3SiCPF2) and silacyclopent-3-ene (3SiCP) have been synthesized and studied using chirped pulse, Fourier transform microwave (CP-FTMW) spectroscopy. For 3SiCP this is the first ever microwave study of the molecule and, for 3SiCPF2, the spectra reported in this work have been combined with that of previo...
1-chloro-1-chloromethylsilacyclohexane (1-Cl-1-ClMSiCH) is a newly synthesized molecular compound whose conformational analysis was performed by means of vibrational spectroscopy and theoretical calculations. Conventional ATR-FTIR and Raman spectroscopic methods were used to obtain vibrational spectra of the liquid sample. Additionally, FTIR spectr...
The ground state, pure rotational spectrum of 1,1-difluoro-1-silacyclopentane has been studied using chirped-pulse, Fourier transform microwave (CP-FTMW) spectroscopy and observed in the 6-20.3 GHz region of the electromagnetic spectrum. This spectrum was acquired leveraging the deep averaging capability of the technique. The parent species, ¹³C, ²...
High level theoretical CCSD/cc-pVTZ computations have been carried out to calculate the structures and ring-puckering potential energy functions (PEFs) for 1,1-difluorosilacyclopent-2-ene (2SiCPF2) and 1,1-dichlorosilacyclopent-2-ene (2SiCPCl2). The structure and PEF for 1,1-dibromosilacyclopent-2-ene (2SiCPBr2) was obtained by ab initio MP2/cc-pVT...
Since 1-chloromethyl-1-fluorosilacyclohexane is a newly synthesized molecular compound its structural parameters and conformational stability is unknown. Raman and infrared vibrational spectroscopy methods were employed for analysis of this molecule. IR spectra were recorded for both gas phase and liquid sample, whereas the Raman experiments were p...
Citations
... In order to better understand and address these structural differences, we have recently started to undertake the rotational spectroscopy of many silicon-containing molecules in order to address the chemical differences exhibited in these species [1][2][3][4][5]. These systems have led to interesting physiochemical results like ring puckering motions, planar vs. nonplanar ring structures, or C 2 symmetry in straightchain alkane species where one may expect C 2 . ...
... This has been utilized to give accurate structural information for a wide variety of molecules. [37][38][39][40] However, this requires spectra with high enough sensitivity to detect these minor isotopologues, which can require long measurement runs and large sample quantities. For most analytical applications, such as those described later in this Review, the agree-ment between experimental and computed structural parameters is sufficient to enable the molecular assignment. ...
![[object Object]](https://i1.rgstatic.net/ii/profile.image/278589015642117-1443432205645_Q64/Esther-Ocola.jpg)
... In order to better understand and address these structural differences, we have recently started to undertake the rotational spectroscopy of many silicon-containing molecules in order to address the chemical differences exhibited in these species [1][2][3][4][5]. These systems have led to interesting physiochemical results like ring puckering motions, planar vs. nonplanar ring structures, or C 2 symmetry in straightchain alkane species where one may expect C 2 . ...
![[object Object]](https://i1.rgstatic.net/ii/profile.image/273541446762516-1442228776044_Q64/Jaan-Laane.jpg)
... It was observed that 1-chloromethyl-1fluorosilacyclohexane may exist in 12 different conformations, of which the chair axial trans conformer was found to be the most stable conformer. 10 It is worth noting that the aim of this study is not to investigate the conformational behavior of the chosen systems. However, the above citations have guided the understanding of the conformational behavior of the chosen systems and facilitated their geometry optimization to obtain the molecules to the correct energetic minima and conformation. ...
![[object Object]](https://i1.rgstatic.net/ii/profile.image/908156158898176-1593532709499_Q64/Joanna-Stocka.jpg)
![[object Object]](https://i1.rgstatic.net/ii/profile.image/279530251014147-1443656613272_Q64/Gamil-Guirgis.jpg)
