Journal article

Publication year: 2005

Pages: 12156-12157

Journal: Journal of the American Chemical Society

Volume number: 127

Issue number: 35

ISSN: 0002-7863

DOI Link: https://doi.org/10.1021/ja052043r

Publisher: American Chemical Society

Abstract: 

Ground-state triplet silaethylidene, generated directly by the reaction of ³P
carbon atoms with silane under matrix isolation conditions in solid Ar
(10−12 K), has been thoroughly characterized by the EPR and IR spectra
of both the parent and perdeuterated isotopologs. A theoretical
anharmonic vibrational analysis based on a CCSD(T)/cc-pVTZ complete
quartic force field gave remarkable agreement with the experimental IR
fundamentals, generally within 10 cm^-1 and without any empirical scaling of the ab initio frequencies. Silaethylidene exhibits a C_s minimum with a H−C−Si angle near 153°, but the barrier to H−C−Si linearity (C_3v symmetry) is only 0.24 kcal mol^-1.
This minuscule barrier can be surmounted by zero-point vibrations, as
evident from the EPR data. The triplet stabilizing effect of the
electropositive SiH₃ group amounts to about 15 kcal mol^-1.

Harvard Citation style: Schreiner, P., Reisenauer, H., Sattelmeyer, K. and Allen, W. (2005) H-C-SiH3: Direct generation and spectroscopic identification of ethylidene's cousin, Journal of the American Chemical Society, 127(35), pp. 12156-12157. https://doi.org/10.1021/ja052043r

APA Citation style: Schreiner, P., Reisenauer, H., Sattelmeyer, K., & Allen, W. (2005). H-C-SiH3: Direct generation and spectroscopic identification of ethylidene's cousin. Journal of the American Chemical Society. 127(35), 12156-12157. https://doi.org/10.1021/ja052043r