Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/27120
Title: Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate
Authors: Silva, Pedro S. Pereira 
Ouazzani, Hasnaa El 
Pranaitis, Mindaugas 
Silva, Manuela Ramos 
Arranja, Cláudia T. 
Sobral, Abilio J. F. N. 
Sahraoui, Bouchta 
Paixão, José A. 
Keywords: Single crystal X-ray diffraction; Nonlinear optics; Maker fringes; SHG; THG; Ab initio calculations; DFT; MP2; Local field corrections; ESP-derived charges
Issue Date: 15-Jan-2014
Publisher: Elsevier
Citation: SILVA, Pedro S. Pereira [et al.] - Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate. "Chemical Physics". ISSN 0301-0104. Vol. 428 (2014) p. 67-74
Serial title, monograph or event: Chemical Physics
Volume: 428
Abstract: A new semi-organic compound, 6-aminoquinolinium iodide monohydrate (I), has been synthesized and characterized by single crystal X-ray diffraction, UV–vis absorption and fluorescence spectroscopy and nonlinear optical (NLO) measurements. The second- and third-order NLO responses were investigated with the second- and third-harmonic Maker fringes techniques, carried out on thin films at a fundamental wavelength of 1064 nm. From the molecular structure, the molecular hyperpolarizability tensors were determined with density functional theory and second-order Møller–Plesset perturbation method. The second- and third-order susceptibility tensors of the reported crystal were evaluated using the oriented gas model with the Lorenz–Lorentz and the Wortmann–Bishop local-field corrections. The calculations using the Wortmann–Bishop local-field were able to reproduce the correct order of magnitude of the experimental third-order susceptibilities. The value of χ(3) obtained by summing the effective third-order polarizability calculated for the asymmetric unit surrounded by ESP-derived charges have also the same order of magnitude of the experimental.
URI: http://hdl.handle.net/10316/27120
ISSN: 0301-0104
DOI: 10.1016/j.chemphys.2013.11.001
Rights: openAccess
Appears in Collections:I&D CEMDRX - Artigos em Revistas Internacionais
FCTUC Física - Artigos em Revistas Internacionais
FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
Experimental and Theoretical Studies of the Second- and Third-Order NLO Properties.pdf903.59 kBAdobe PDFView/Open
Show full item record

SCOPUSTM   
Citations

18
checked on Jun 25, 2019

WEB OF SCIENCETM
Citations

18
checked on Jun 25, 2019

Page view(s)

203
checked on Sep 17, 2019

Download(s) 50

380
checked on Sep 17, 2019

Google ScholarTM

Check

Altmetric

Dimensions


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.