Torsional Energy and Nonlinear Optical Properties of 2-, 3-R-4-Phenylpyridine (R = CH3, NH2 and NO2)


ALYAR H., BAHAT M.

ASIAN JOURNAL OF CHEMISTRY, cilt.24, sa.11, ss.5319-5323, 2012 (SCI İndekslerine Giren Dergi) identifier

  • Cilt numarası: 24 Konu: 11
  • Basım Tarihi: 2012
  • Dergi Adı: ASIAN JOURNAL OF CHEMISTRY
  • Sayfa Sayıları: ss.5319-5323

Özet

In this study, the torsional dependence of the electronic energy and nonlinear optical properties of some derivatives of 4-phenylpyridine were calculated by using HF theory and Becke three parameter functional (B3LYP) hybrid approaches within the density functional theory with the 6-31++G(d,p) basis set. We investigated global minimum energy, electric dipole moment (mu), first static polarizability (alpha), polarizability of anisotropy (Delta alpha), first static hyperpolarizability (beta) and optical band gap (EHOMO-LUMO). The CH3, NH2 and NO2 substitution effect on the physical properties of title compounds compared with 4-phenylpyidine results. Torsional energy calculations were performed with HF/6-31++G(d,p) and B3LYP/6-31++G(d, p) levels of theory. The nonlinear optical properties performed with only at the B3LYP/6-31++G(d, p) and B3LYP/6-311++G(2d, 2p) levels of theory. In our calculations we have found that substitution of CH3 on the 4-phenylpyridine does not display the dramatic increasing in polarizability and first hyperpolarizability values whereas NH2 and especially NO2 generate three times large nonlinearity compared with 4-phenylpyridine.