Quantum chemical investigation of spectroscopic, electronic and NLO properties of (1E, 4E)-1-(3-nitrophenyl)-5-phenylpenta-1,4-dien-3-one

N Benhalima; S Yahiaoui; N Boubegra; M Boulakoud; Y Megrouss; A Chouaih; F Hamzaoui

doi:10.14419/ijac.v6i1.11795

Article Details

Quantum chemical investigation of spectroscopic, electronic and NLO properties of (1E, 4E)-1-(3-nitrophenyl)-5-phenylpenta-1,4-dien-3-one

Authors:

N Benhalima | S Yahiaoui | N Boubegra | M Boulakoud | Y Megrouss | A Chouaih | F Hamzaoui

Publisher:

Science Publishing Corporation

Journal:

International Journal of Advanced Chemistry Vol.6 Issue 1, pp.121-131

Document Type:

Article

Publication Date:

12/2018

Document Language:

English

Document ID (Org No.):

2001385692

pISSN:

2310-2977

DOI:

10.14419/ijac.v6i1.11795

Keywords:

DFT

Abstract:

 In the present work the optimized molecular geometry and harmonic vibrational frequencies of chalcone derivative were calculated by DFT/B3LYP method with 6â€“31G (d,p) basis set. The vibrational assignments were performed on the basis of the potential energy dis-tribution (PED) of the vibrational modes. Natural bond orbital (NBO) analysis has been performed on title compound using B3LYP/6â€“31G (d,p) and HSEh1PBE /6â€“31G (d,p) levels in order to elucidate intermolecular hydrogen bonding, intermolecular charge transfer (ICT) and delocalization of electron density. Mulliken atomic charges, natural population analysis (NPA) and atomic polar tensors (APT) were performed. The nonlinear optical properties of the title compound are also calculated and discussed. Molecular electrostatic poten-tial and HOMO-LUMO energy levels are also computed. Ultravioletâ€“visible spectrum of the title compound has been calculated using TDâ€“DFT method. The molecular orbital contributions were studied by density of states (DOSs). Global reactivity descriptors have been calculated using the HOMO and LUMO to predict compound reactivity.Â Â Â.

Article Details

Quantum chemical investigation of spectroscopic, electronic and NLO properties of (1E, 4E)-1-(3-nitrophenyl)-5-phenylpenta-1,4-dien-3-one

Authors: N Benhalima | S Yahiaoui | N Boubegra | M Boulakoud | Y Megrouss | A Chouaih | F Hamzaoui

Publisher: Science Publishing Corporation

Journal: International Journal of Advanced Chemistry Vol.6 Issue 1, pp.121-131

Document Type: Article

Publication Date: 12/2018

Document Language: English

Document ID (Org No.): 2001385692

pISSN: 2310-2977

DOI: 10.14419/ijac.v6i1.11795

DFT

Issues

Authors:

N Benhalima | S Yahiaoui | N Boubegra | M Boulakoud | Y Megrouss | A Chouaih | F Hamzaoui

Publisher:

Science Publishing Corporation

Journal:

International Journal of Advanced Chemistry Vol.6 Issue 1, pp.121-131

Document Type:

Article

Publication Date:

12/2018

Document Language:

English

Document ID (Org No.):

2001385692

pISSN:

2310-2977

DOI:

10.14419/ijac.v6i1.11795