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Vol. 28 No. 10 (2016): Vol 28 Issue 10

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Ultraviolet Absorption Spectra, Solvent Effect and Non-Linear Optical Properties of 2-Amino-4,6-dimethylpyridine by Hartee-Fock and Density Functional Theory

https://doi.org/10.14233/ajchem.2016.19928
Jayant Teotia1
1Department of Physics, D.N. Degree College, Meerut-250 002, India 2Amity Institute of Applied Sciences, Amity University, Noida-201 313, India 3Department of Physics, Government Degree College, Budaun-243 601, India *Corresponding author: E-mail: jayant.phy@gmail.com
Sarvendra Kumar2
1Department of Physics, D.N. Degree College, Meerut-250 002, India 2Amity Institute of Applied Sciences, Amity University, Noida-201 313, India 3Department of Physics, Government Degree College, Budaun-243 601, India *Corresponding author: E-mail: jayant.phy@gmail.com
Rajesh Kumar3
1Department of Physics, D.N. Degree College, Meerut-250 002, India 2Amity Institute of Applied Sciences, Amity University, Noida-201 313, India 3Department of Physics, Government Degree College, Budaun-243 601, India *Corresponding author: E-mail: jayant.phy@gmail.com
M.K. Yadav1
1Department of Physics, D.N. Degree College, Meerut-250 002, India 2Amity Institute of Applied Sciences, Amity University, Noida-201 313, India 3Department of Physics, Government Degree College, Budaun-243 601, India *Corresponding author: E-mail: jayant.phy@gmail.com

Asian Journal of Chemistry, Vol. 28 No. 10 (2016): Vol 28 Issue 10

Abstract

In the present work, the ultraviolet absorption spectrum of 2-amino-4,6-dimethylpyridine has been carried out experimentally (in water, n-hexane, ethanol, methanol and MgO) and theoretically (in water, ethanol and methanol) in the range 3500-2300 cm-1 in the solution phase. Predicted electronic absorption spectra from time dependent density functional theory (TD-DFT) calculation have been analyzed and compared with the experimental UV-visible spectrum. The effects of amino and methyl group substituent in pyridine ring have been analyzed. The electronic properties such as excitation energy, wavelength corresponding to absorption maxima (lmax), oscillator strength (f), HOMO and LUMO energies are calculated by time-dependent density functional theory (TD-DFT) using HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) as basis sets. The electric dipole moment (μ), polarizability (a) and the first hyperpolarizability (b) have been computed to evaluate the non-linear optical (NLO) response 2-amino-4,6-dimethylpyridine by Hartee-Fock (HF) and density functional theory (DFT) (B3LYP) with already mentioned basis sets. In addition, Mulliken atomic charges of the atoms are also calculated.

Keywords

Ultraviolet spectrum 2-Amino-4 6-dimethylpyridine Hartee-Fock Density functional theory.
Teotia1, J., Kumar2, S., Kumar3, R., & Yadav1, M. (2016). Ultraviolet Absorption Spectra, Solvent Effect and Non-Linear Optical Properties of 2-Amino-4,6-dimethylpyridine by Hartee-Fock and Density Functional Theory. Asian Journal of Chemistry, 28(10), 2204–2210. https://doi.org/10.14233/ajchem.2016.19928
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