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Can I read Quantum Chemical Computations of 1,3-Phenylenediacetic Acid on EtoBox?
Quantum Chemical Computations of 1,3-Phenylenediacetic Acid by Halil Gökce; Semiha Bahçeli is a Chemistry article available to read on EtoBox.
What is Quantum Chemical Computations of 1,3-Phenylenediacetic Acid about?
a b s t r a c t Molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO) 13 C NMR and 1 H NMR chemical shift values of 1,3-phenylenediacetic acid (C 10 H 10 O 4 ), 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 C 10 H 10 O 4 molecule are presented in this study.
Who reads Quantum Chemical Computations of 1,3-Phenylenediacetic Acid?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Halil Gökce; Semiha Bahçeli
- Publisher
- Elsevier Science; Elsevier ; Elsevier Ltd.; Pergamon Press Ltd.; Elsevier BV (ISSN 1386-1425)
- Published
- 2011
- Language
- EN
- Field
- Chemistry (Physical Sciences)