Quantum chemical computations of 1,3-phenylenediacetic acid


Gokce H., Bahceli S.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.78, ss.803-808, 2011 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 78 Konu: 2
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1016/j.saa.2010.12.031
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Sayfa Sayıları: ss.803-808

Özet

Molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO)C-13 NMR and H-1 NMR chemical shift values of 1,3-phenylenediacetic acid (C10H10O4). in the ground state have been calculated by using ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with 6-311++G(d,p) basis set for the first time. Comparison of the observed fundamental vibrational modes of 1,3-phenylenediacetic acid and calculated results by density functional B3LYP and Hartree-Fock methods indicate that B3LYP is superior to the scaled Hartree-Fock approach for quantum chemical studies. Geometric parameters (bond lengths and bond angles) and vibrational wavenumbers obtained by the HF and DFT/B3LYP methods are in good agreement with the experimental data. Furthermore, this is the first time the results of the calculated JCH and JCC coupling constants of the C10H10O4 molecule are presented in this study. (C) 2010 Elsevier B.V. All rights reserved.