The natural bond orbitals (NBO) corresponding to the unpaired electron in various simple trivalent tetrel radicals (R3E• for E = C, Si, Ge and R = H, F, Me). Each NBO is decomposed into the percent composition of valence s and p orbital contributions. R3C• and R3Si• calculated at B3LYP/6-311G**++ and R3Ge• calculated at B3LYP/cc-pVDZ++ using Jaguar (NBO 6.0).[1] These values differ slightly from that calculated using the shell analysis based on pseudo-orbital theory, however the trends remain.[2] Changes in composition of these orbitals is well described by Bent's rule.
A trivalent group 14 radical (also known as a trivalent tetrel radical) is a molecule that contains a group 14 element (E = C, Si, Ge, Sn, Pb) with three bonds and a free radical, having the general formula of R3E•. Such compounds can be categorized into three different types, depending on the structure (or equivalently the orbital in which the unpaired electron resides) and the energetic barrier to inversion. A molecule that remains rigidly in a pyramidal structure has an electron in a sp3 orbital is denoted as Type A. A structure that is pyramidal, but flexible, is denoted as Type B. And a planar structure with an electron that typically would reside in a pure p orbital is denoted as Type C. The structure of such molecules has been determined by probing the nature of the orbital that the unpaired electron resides in using spectroscopy, as well as directly with X-ray methods.[3] Trivalent tetrel radicals tend to be synthesized from their tetravalent counterparts (i.e. R3EY where Y is a species that will dissociate).
^Bochevarov, Art D; Harder, Edward; Hughes, Thomas F; Greenwood, Jeremy; Braden, Dale A; Phillipp, Dean M; Rinaldo, David; Halls, Mathew D; Zhang, Jing; Friesner, Richard A (2013). "Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences". International Journal of Quantum Chemistry. 113 (18): 2110–2142. doi:10.1002/qua.24481.
^Ohta, K; Nakatsuji, H; maeda, I; Yonezawa, T (1982). "Ab initio calculation of geometries and hfs constants of CH3, SiH3 and GeH3 radicals". Chemical Physics. 67 (1): 49–58. Bibcode:1982CP.....67...49O. doi:10.1016/0301-0104(82)88057-9.
^Lee, Vladimir Ya.; Sekiguchi, Akira. (2005-04-07). "Si‐, Ge‐, and Sn‐Centered Free Radicals: From Phantom Species toGrams‐Order‐Scale Materials". European Journal of Inorganic Chemistry. 2005 (7): 1209–1222. doi:10.1002/ejic.200400999.
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A trivalentgroup14radical (also known as a trivalent tetrel radical) is a molecule that contains a group14 element (E = C, Si, Ge, Sn, Pb) with three...
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