Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. IV. Application to hypervalent sulfur‐ and phosphorus‐containing molecules

Je Myung Park, Oh Young Kwon, Kyoung Tai No, Mu Shik Jhon, Harold A. Scheraga

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The parameters for an empirical point charge calculation method, Mulliken Population Constrained Potential Derived–Modified Partial Equalization of Orbital Electronegativity (MPCPD–MPEOE) method, for hypervalent sulfur, phosphorus, and the atoms bonded to these atoms, were determined. A new empirical method, MPCPD, which has inherent advantages over both the Mulliken population and potential derived methods, is proposed here. The MPCPD net atomic charges are transferable and reproduce the electrostatic potential. The electrical properties were calculated with the MPCPD and MPCPD–MPEOE charges. These properties agreed well with experimental results and with 6‐31G** ab initio results. The MPEOE parameters for the sulfur atom in aromatic molecules and trivalent phosphorus in phosphite molecules were also determined. The dipole moments calculated with the MPCPD–MPEOE point charges agreed well with experimental results. All the parameters obtained in this work are consistent with those obtained in our previous work. © 1995 by John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)1011-1026
Number of pages16
JournalJournal of Computational Chemistry
Volume16
Issue number8
DOIs
Publication statusPublished - 1995 Jan 1

Fingerprint

Electronegativity
Equalization
Sulfur
Charge
Molecules
Partial
Atoms
Phosphorus
Phosphites
Dipole moment
Electrostatics
Electrical Properties
Electric properties
Experimental Results
Dipole
Moment

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

Cite this

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abstract = "The parameters for an empirical point charge calculation method, Mulliken Population Constrained Potential Derived–Modified Partial Equalization of Orbital Electronegativity (MPCPD–MPEOE) method, for hypervalent sulfur, phosphorus, and the atoms bonded to these atoms, were determined. A new empirical method, MPCPD, which has inherent advantages over both the Mulliken population and potential derived methods, is proposed here. The MPCPD net atomic charges are transferable and reproduce the electrostatic potential. The electrical properties were calculated with the MPCPD and MPCPD–MPEOE charges. These properties agreed well with experimental results and with 6‐31G** ab initio results. The MPEOE parameters for the sulfur atom in aromatic molecules and trivalent phosphorus in phosphite molecules were also determined. The dipole moments calculated with the MPCPD–MPEOE point charges agreed well with experimental results. All the parameters obtained in this work are consistent with those obtained in our previous work. {\circledC} 1995 by John Wiley & Sons, Inc.",
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Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. IV. Application to hypervalent sulfur‐ and phosphorus‐containing molecules. / Park, Je Myung; Kwon, Oh Young; No, Kyoung Tai; Jhon, Mu Shik; Scheraga, Harold A.

In: Journal of Computational Chemistry, Vol. 16, No. 8, 01.01.1995, p. 1011-1026.

Research output: Contribution to journalArticle

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