Vibrational spectroscopic studies of 3-hydroxyphenylboronic acid: molecular structure

Sert Y., Ucun F., BÖYÜKATA M.

INDIAN JOURNAL OF PHYSICS, cilt.87, sa.2, ss.113-119, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 87 Sayı: 2
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1007/s12648-012-0202-3
  • Dergi Adı: INDIAN JOURNAL OF PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED)
  • Sayfa Sayıları: ss.113-119
  • Anahtar Kelimeler: Hydroxyphenylboronic acid, Vibrations, IR spectra, Raman spectra, HF, DFT, DENSITY-FUNCTIONAL THEORY, INITIO HARTREE-FOCK, ALPHA-HYDROXYCARBOXYLATES, PHENYLBORONIC ACID, INFRARED-SPECTRA, DFT, RECEPTORS, CRYSTAL, FORCE, BORON
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

In this work, optimized molecular structure, vibrational frequencies and corresponding vibrational assignments, HOMO-LUMO energy values and electron density clouds of 3-hydroxyphenylboronic acid have been calculated by ab initio Hatree-Fock (HF) and density functional theory methods. The compound has eight conformers depending on the directions of hydrogen atoms bonded to oxygen. The computational results have diagnosed the most stable conformer of the compound as cis-trans (ctt) form. The calculated frequencies and optimized geometry parameters (bond lengths and bond angles) for the most stable conformer are in a good agreement with the corresponding experimental data.