Structures, energies, and spin spin coupling constants of fluoro-substituted 1,3-diborata-2,4-diphosphoniocyclobutanes: Four-member B-P-B-P rings B_2P_2F_nH_(8-n) with n = 0, 1, 2, 4

Del Bene J.E.; Alkorta I.; Elguero J.

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structures, energies, and spin spin coupling constants of fluoro-substituted 1,3-diborata-2,4-diphosphoniocyclobutanes: Four-member B-P-B-P rings B_2P_2F_nH_(8-n) with n = 0, 1, 2, 4

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Structures, energies, and spin spin coupling constants of fluoro-substituted 1,3-diborata-2,4-diphosphoniocyclobutanes: Four-member B-P-B-P rings B_2P_2F_nH_(8-n) with n = 0, 1, 2, 4

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An ab initio study has been carried out to determine the structures, relative stabilities, and spin spin coupling constants of a set of 15 fluoro-substituted 1,3-diborata-2,4-diphosphoniocyclobutanes B_2P _2F_nH_(8-n), for n = 0, 1, 2, 4, with four-member B-P-B-P rings. Except for B_2P_2F_4H_4 with four fluorines bonded to two borons, these rings are puckered in a butterfly conformation. For a fixed number of fluorines, the isomers with B-F bonds are significantly more stable than those with P-F bonds. As the number of fluorines increases, the energy difference between the most stable isomer and the other isomers increases. Transition structures which interconvert axial and equatorial positions present relatively small inversion barriers. Coupling constants involving ~(31)P, namely, ~1J(B-P), ~1J(P-F), ~2J(P-P), ~2J(P-F), and ~3J(P-F) are large and are capable of providing structural information. They are sensitive to the number of fluorines present and can discriminate between axial, equatorial, and geminal B-F and P-F bonds, although not all do this to the same extent. ~1J(B-F) and ~2J(P-P) are similar in equilibrium and transition structures. Although transition structures no longer discriminate between axial and equatorial bonds, ~1J(P-F) and ~3J(P-F) remain sensitive to the number of fluorine atoms present.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第17期|4511-4520|共10页
作者
Del Bene J.E.; Alkorta I.; Elguero J.;
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作者单位

Department of Chemistry, Youngstown State University, Youngstown, OH 44555, United States;

Instituto de Química Médica (CSIC), Juan de la Cierva, 3, 28006-Madrid, Spain;

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中图分类物理化学（理论化学）、化学物理学;
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Structures, energies, and spin spin coupling constants of fluoro-substituted 1,3-diborata-2,4-diphosphoniocyclobutanes: Four-member B-P-B-P rings B_2P_2F_nH_(8-n) with n = 0, 1, 2, 4

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