2024-03-28T17:44:58Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/638562021-10-27T11:57:18Zcom_10261_81com_10261_5col_10261_334
DIGITAL.CSIC
author
Del Bene, Janet E.
author
Alkorta, Ibon
author
Sánchez-Sanz, Goar
author
Elguero, José
2013-01-09T10:03:19Z
2013-01-09T10:03:19Z
2011
Chemical Physics Letters 512: 184- 187 (2011)
http://hdl.handle.net/10261/63856
10.1016/j.cplett.2011.07.043
Ab initio calculations have been carried out in a systematic investigation of pnicogen homodimers (PH2X)2, for X = F, OH, NC, NH 2, CCH, CN, CH3, H, and BH2. Complex binding energies range from 7 to 34 kJ mol-1, which is within the range observed for neutral hydrogen-bonded complexes. One-bond spin-spin coupling constants across the pnicogen interaction 1pJ(P-P) exhibit a quadratic dependence on the P-P distance, similar to the dependence of 2hJ(X-Y) on the X-Y distance for complexes with X-H⋯Y hydrogen bonds. Thus, computed values of 1pJ(P-P) could be used to extract P-P distances from experimentally measured coupling constants. © 2011 Elsevier B.V. All rights reserved.
eng
closedAccess
31P-31P spin-spin coupling constants for pnicogen homodimers
artículo
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URL
https://digital.csic.es/bitstream/10261/63856/1/accesoRestringido.pdf
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accesoRestringido.pdf
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https://digital.csic.es/bitstream/10261/63856/5/accesoRestringido.pdf.txt
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accesoRestringido.pdf.txt