# A first principles study of key electronic, optical, second and third order nonlinear optical properties of 3-(4-chlorophenyl)-1-(pyridin-3-yl) prop-2-en-1-one: a novel D- $$\pi$$ π -A type chalcone derivative

A first principles study of key electronic, optical, second and third order nonlinear optical... In this work we assess the significant electrooptic properties of a novel chalcone derivative 3-(4-chlorophenyl)-1-(pyridin-3-yl) prop-2-en-1-one using a computational approach. The ground-state molecular geometry was optimized, and geometrical parameters and vibrational modes are established and found to be in strong correlation with experimental results. The excitation energy is observed to be 326 nm (3.8 eV), calculated at the TD/B3LYP/6-31G level (stands for time dependent/Becke’s three Lee-Yang-Parr/basis set). Additionally, a unique insight was gained on a number of properties of the molecular levels such as the HOMO-LUMO gap (i.e. $${\sim } 4\,\hbox {eV}$$ ∼ 4 eV ) and electrostatic potential maps. The potential applications of the 3-(4-chlorophenyl)-1-(pyridin-3-yl)prop-2-en-1-one (CPP) molecule in nonlinear optics are confirmed by second and third harmonic generation studies at five different characteristic wavelengths. The static and dynamic polarizability are found to be many-fold higher than that of urea. The second and third harmonic generation values of the titled molecule are found to be 56 and 158 times higher than standard urea molecule, respectively, computed at same wavelength (i.e. 1064.13 nm). From these studies it is clear that the material possesses superior properties and could be applied in optoelectronic device fabrications. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Computational Electronics Springer Journals

# A first principles study of key electronic, optical, second and third order nonlinear optical properties of 3-(4-chlorophenyl)-1-(pyridin-3-yl) prop-2-en-1-one: a novel D- $$\pi$$ π -A type chalcone derivative

, Volume 17 (1) – Aug 16, 2017
12 pages

/lp/springer_journal/a-first-principles-study-of-key-electronic-optical-second-and-third-N8S082oQgB
Publisher
Springer US
Subject
Engineering; Mathematical and Computational Engineering; Electrical Engineering; Theoretical, Mathematical and Computational Physics; Optical and Electronic Materials; Mechanical Engineering
ISSN
1569-8025
eISSN
1572-8137
D.O.I.
10.1007/s10825-017-1050-3
Publisher site
See Article on Publisher Site

### Abstract

In this work we assess the significant electrooptic properties of a novel chalcone derivative 3-(4-chlorophenyl)-1-(pyridin-3-yl) prop-2-en-1-one using a computational approach. The ground-state molecular geometry was optimized, and geometrical parameters and vibrational modes are established and found to be in strong correlation with experimental results. The excitation energy is observed to be 326 nm (3.8 eV), calculated at the TD/B3LYP/6-31G level (stands for time dependent/Becke’s three Lee-Yang-Parr/basis set). Additionally, a unique insight was gained on a number of properties of the molecular levels such as the HOMO-LUMO gap (i.e. $${\sim } 4\,\hbox {eV}$$ ∼ 4 eV ) and electrostatic potential maps. The potential applications of the 3-(4-chlorophenyl)-1-(pyridin-3-yl)prop-2-en-1-one (CPP) molecule in nonlinear optics are confirmed by second and third harmonic generation studies at five different characteristic wavelengths. The static and dynamic polarizability are found to be many-fold higher than that of urea. The second and third harmonic generation values of the titled molecule are found to be 56 and 158 times higher than standard urea molecule, respectively, computed at same wavelength (i.e. 1064.13 nm). From these studies it is clear that the material possesses superior properties and could be applied in optoelectronic device fabrications.

### Journal

Journal of Computational ElectronicsSpringer Journals

Published: Aug 16, 2017

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