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Synthesis, properties, and bishomoaromaticity of the first tetrahalogenated derivative of a 1, 5-diphosphadithiatetrazocine: a combined experimental and computational investigation.
Inorg Chem
April 2010
Department of Chemistry, University of Calgary, Calgary, Alberta T2N 1N4, Canada.
The first example of a tetrahalogenated derivative of a diphosphadithiatetrazocine, 1,5-Cl(2)P(NSN)(2)PCl(2) (3), was synthesized by cyclocondensation of a 2:1 mixture of SCl(2) and SO(2)Cl(2) with Cl(2)P(NSiMe(3))N(SiMe(3))(2) in CH(2)Cl(2). The heterocycle 3 was isolated as an orange, moisture-sensitive, thermally labile solid and characterized by mass spectrometry, (31)P NMR, and UV-visible spectroscopy. The low-field (31)P NMR chemical shift (93.
View Article and Find Full Text PDFHomoconjugation/homoaromaticity in main group inorganic molecules.
J Am Chem Soc
July 2009
State Key Laboratory for Physical Chemistry of Solid Surface and Center for Theoretical Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.
Quantum chemical computations show that three groups of inorganic ions and neutral molecules, whose structures have long been known and characterized, are aromatic due to through-space homoconjugation: (i) I(4)(2+), S(6)N(4)(2+), and S(2)I(4)(2+) dications and the (O(2))(4) cluster with pericyclic transition-state-like (PTS-like) homoaromaticity; (ii) the bishomoaromatic Te(6)(2+) and 1,5-diphosphadithiatetrazocines; and (iii) the spherically homoaromatic Te(6)(4+). The S(2)I(4)(2+) dication has an unusually high S-S bond order (approximately 2.3) and dual PTS-like aromaticity arising from two separate sets of four-center, six-electron (4c-6e) in-plane through-space conjugation.
View Article and Find Full Text PDFanti-Tricyclo-[4.2.1.1]deca-3,7-diene-9,10-dione.
Acta Crystallogr Sect E Struct Rep Online
March 2009
Department of Chemistry, The University of North Carolina at Charlotte, 9201 University City Blvd, Charlotte, NC 28223, USA.
The title compound, C(10)H(8)O(2), is a precursor to an unusual bis-homoaromatic dication and to heterodiamantanes and other oxa-cage compounds. Two independent mol-ecules, each of which is situated on a center of symmetry, comprise the unit cell. Both mol-ecules are in nearly identical chair conformations.
View Article and Find Full Text PDFHow important is bishomoaromatic stabilization in determining the relative barrier heights for the degenerate Cope rearrangements of semibullvalene, barbaralane, bullvalene, and dihydrobullvalene?
J Org Chem
April 2005
Department of Chemistry, University of Washington, P.O. Box 351700, Seattle, Washington 98195-1700, USA.
[structure: see text] B3LYP/6-31G* calculations have been used to investigate the origins of the relative barrier heights for the degenerate Cope rearrangements of semibullvalene (1), barbaralane (2), bullvalene (3), and dihydrobullvalene (4). We conclude from our calculations that, of the four transition structures (TSs), that for rearrangement of 1 has the smallest amount of interallylic bonding. Nevertheless, relief of strain in the reactant confers on 1 the lowest barrier to Cope rearrangement.
View Article and Find Full Text PDFExtended barbaralanes: sigmatropic shiftamers or sigma-polyacenes?
J Am Chem Soc
April 2004
Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York, USA.
Starting from fused barbaralanes, we come (theoretically) to a new class of delocalized molecules in which two polyenyl radical chains interact with each other through space in a bonding way, but do not form full sigma-bonds. These molecules resemble sigma-homologues of polyacenes and are bishomoaromatic.
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