Identification of Structural and Spectral Features of 2-Amino 4-Chlorobenzoic Acid and 4-Amino 2-Chlorobenzoic Acid: A Comparative Experimental and DFT Study

Kinayturk N., OTURAK H.

ACTA PHYSICA POLONICA A, cilt.130, sa.1, ss.276-281, 2016 (SCI-Expanded, Scopus)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 130 Sayı: 1
  • Basım Tarihi: 2016
  • Doi Numarası: 10.12693/aphyspola.130.276
  • Dergi Adı: ACTA PHYSICA POLONICA A
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.276-281
  • Süleyman Demirel Üniversitesi Adresli: Evet

Özet

The structure and spectroscopic data of the molecules in the ground state were calculated using density functional theory employing B3LYP/6-311++G(d, p) basis set. The dipol moment, linear polarizability and first hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO-LUMO energies, were performed by time-dependent density functional theory approach. A detailed description of spectroscopic behaviour of compounds was given based on the comparison of experimental data and theoretical computations.

The structure and spectroscopic data of the molecules in the ground state were calculated using density functional theory employing B3LYP/6–311++G(d,p) basis set. The dipol moment, linear polarizability and ?rst hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO-LUMO energies, were performed by time-dependent density functional theory approach. A detailed description of spectroscopic behaviour of compounds was given based on the comparison of experimental data and theoretical computations.