31P-31P spin-spin coupling constants for pnicogen homodimers

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.Peer Reviewe

31P-31P spin-spin coupling constants for pnicogen homodimers

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.Peer Reviewe