ChemInform Abstract: Ab initio Study of Phosphorus Ion Complexes of Ammonia and Water.

  1. LOPEZ, X. 1
  2. UGALDE, J. M. 1
  3. COSSIO, F. P. 1
  4. LECEA, B. 1
  5. LARGO, A. 1
  6. BARRIENTOS, C. 1
  1. 1 Universidad del País Vasco/Euskal Herriko Unibertsitatea
    info

    Universidad del País Vasco/Euskal Herriko Unibertsitatea

    Lejona, España

    ROR https://ror.org/000xsnr85

Journal:
ChemInform

ISSN: 0931-7597

Year of publication: 2010

Volume: 24

Issue: 52

Pages: no-no

Type: Article

DOI: 10.1002/CHIN.199352001 GOOGLE SCHOLAR lock_openOpen access editor

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Abstract

dy of Phosphorus Ion Complexes of Ammonia andWater. — By ab initio calculations for the P(NH3)+ n, P(OH2)+ n (n= 1, 2) and P(NH3)(OH2)+ ion-molecule complexes, optimum geometries(HF/6-31G** and MP2/6-31G*), binding energies (at different levels of theory)and Mulliken charges are determined. The binding energies for the oneligand complexes are larger than those expected from an electrostatic bindingmechanism. This is ascribed to some electron dative bonding character. Forthe two-ligand complexes binding energies closer to the electrostatic ones areobtained indicating a higher electrostatic character than that of the one-ligandcomplexes.

Bibliographic References

  • LOPEZ, (1993), J. Phys. Chem., 97, pp. 9337, 10.1021/j100139a014