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, vol.130, no.1, pp.276-281, 2016 (SCI-Expanded, Scopus)

  • Publication Type: Article / Article
  • Volume: 130 Issue: 1
  • Publication Date: 2016
  • Doi Number: 10.12693/aphyspola.130.276
  • Journal Name: ACTA PHYSICA POLONICA A
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.276-281
  • Süleyman Demirel University Affiliated: Yes

Abstract

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.

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.