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Indian Journal of Physics

, Volume 93, Issue 9, pp 1113–1122 | Cite as

DFT investigation of the electronic structure and nonlinear optic properties (NLO) of 3-amino-4-(Boc-amino)pyridine

  • H. VuralEmail author
  • T. Ozdogan
  • M. Orbay
Original Paper
  • 103 Downloads

Abstract

The molecular geometrical parameters, vibrational frequencies, electronic properties and nonlinear optical (NLO) behavior of 3-amino-4-(Boc-amino)pyridine have been evaluated using the B3LYP, CAM-B3LYP and B3PW91 levels of density functional theory (DFT). The dipole moment (μ) and first hyperpolarizability (β) values of the title complex show that the molecule can be a good candidate as NLO material. The energy of HOMO and LUMO levels and the HOMO–LUMO energy gap, hardness, softness and electronegativity have been analyzed using DFT/B3LYP method with the 6-31+G(d,p) basis set. To understand the effect of the different media (gas phase and in methanol solvent) in electronic transitions, the UV–Vis computations of the molecule have been performed using time-dependent DFT (TD-DFT)/6-31+G(d,p) by applying the integral equation formalism-polarized continuum model. The second-order interaction energies of 3-amino-4-(Boc-amino)pyridine have been calculated using natural bond orbital analysis.

Keywords

DFT NLO IR NBO Energy 

PACS Nos.

02.70.−c 03.67.Lx 39.30.+w 

Notes

Acknowledgements

This work was supported by Amasya University Research Fund for financial support through Project Number FMB-BAP 18-0320. The authors thank the Amasya University Scientific Research Projects Unit for financial support.

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Copyright information

© Indian Association for the Cultivation of Science 2019

Authors and Affiliations

  1. 1.Department of Electrical and Electronics EngineeringAmasya UniversityAmasyaTurkey
  2. 2.Department of Computer Education and Instructional TechnologyAmasya UniversityAmasyaTurkey
  3. 3.Department of Science EducationAmasya UniversityAmasyaTurkey

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