Use of semiempirical methods for the prediction of equilibrium geometries and ionization potentials of 4h-pyran-4-one and sulphur analogues

Árpád Somogyi, Z. Dinya, A. Császár, Pál Császár

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5 Citations (Scopus)

Abstract

Equilibrium geometries and ionization energies of 4H-pyran-4-one (I) 4H-pyran-4-thione (II), 4H-thiapyran-4-one (III) and 4H-thiapyran-4-thione (IV) are calculated by CNDO/2 and MINDO/3 semiempirical methods. The geometries obtained are compared to the MW data available for I, II and IV. Reliability of geometry optimization and predictions based on semiempirical results are discussed. For I the vertical ionization energies estimated from ab initio, CNDO/2 and MINDO/3 orbital energies are compared to each other and to those obtained by HAM/3 calculations. The HAM/3 results are in the best agreement with the experimental data. For systematic HAM/3 studies on molecules for which no experimental geometries are available, the use of CNDO/3 or MINDO/3 optimized geometries is suggested.

Original languageEnglish
Pages (from-to)95-104
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume133
Issue numberC
DOIs
Publication statusPublished - 1985

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Pyrans
Thiones
Ionization potential
Sulfur
ionization potentials
sulfur
analogs
Geometry
geometry
predictions
ionization
energy
orbitals
Molecules
optimization
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

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title = "Use of semiempirical methods for the prediction of equilibrium geometries and ionization potentials of 4h-pyran-4-one and sulphur analogues",
abstract = "Equilibrium geometries and ionization energies of 4H-pyran-4-one (I) 4H-pyran-4-thione (II), 4H-thiapyran-4-one (III) and 4H-thiapyran-4-thione (IV) are calculated by CNDO/2 and MINDO/3 semiempirical methods. The geometries obtained are compared to the MW data available for I, II and IV. Reliability of geometry optimization and predictions based on semiempirical results are discussed. For I the vertical ionization energies estimated from ab initio, CNDO/2 and MINDO/3 orbital energies are compared to each other and to those obtained by HAM/3 calculations. The HAM/3 results are in the best agreement with the experimental data. For systematic HAM/3 studies on molecules for which no experimental geometries are available, the use of CNDO/3 or MINDO/3 optimized geometries is suggested.",
author = "{\'A}rp{\'a}d Somogyi and Z. Dinya and A. Cs{\'a}sz{\'a}r and P{\'a}l Cs{\'a}sz{\'a}r",
year = "1985",
doi = "10.1016/0166-1280(85)85009-0",
language = "English",
volume = "133",
pages = "95--104",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier BV",
number = "C",

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TY - JOUR

T1 - Use of semiempirical methods for the prediction of equilibrium geometries and ionization potentials of 4h-pyran-4-one and sulphur analogues

AU - Somogyi, Árpád

AU - Dinya, Z.

AU - Császár, A.

AU - Császár, Pál

PY - 1985

Y1 - 1985

N2 - Equilibrium geometries and ionization energies of 4H-pyran-4-one (I) 4H-pyran-4-thione (II), 4H-thiapyran-4-one (III) and 4H-thiapyran-4-thione (IV) are calculated by CNDO/2 and MINDO/3 semiempirical methods. The geometries obtained are compared to the MW data available for I, II and IV. Reliability of geometry optimization and predictions based on semiempirical results are discussed. For I the vertical ionization energies estimated from ab initio, CNDO/2 and MINDO/3 orbital energies are compared to each other and to those obtained by HAM/3 calculations. The HAM/3 results are in the best agreement with the experimental data. For systematic HAM/3 studies on molecules for which no experimental geometries are available, the use of CNDO/3 or MINDO/3 optimized geometries is suggested.

AB - Equilibrium geometries and ionization energies of 4H-pyran-4-one (I) 4H-pyran-4-thione (II), 4H-thiapyran-4-one (III) and 4H-thiapyran-4-thione (IV) are calculated by CNDO/2 and MINDO/3 semiempirical methods. The geometries obtained are compared to the MW data available for I, II and IV. Reliability of geometry optimization and predictions based on semiempirical results are discussed. For I the vertical ionization energies estimated from ab initio, CNDO/2 and MINDO/3 orbital energies are compared to each other and to those obtained by HAM/3 calculations. The HAM/3 results are in the best agreement with the experimental data. For systematic HAM/3 studies on molecules for which no experimental geometries are available, the use of CNDO/3 or MINDO/3 optimized geometries is suggested.

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U2 - 10.1016/0166-1280(85)85009-0

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JF - Computational and Theoretical Chemistry

SN - 2210-271X

IS - C

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