Structural and optical properties investigation on H-bonded 1D helical self-assembly of 1,1-dibenzyl-3-(2-Bromobenzoyl)thiourea molecules for nonlinear optical application

A benzoylthiourea molecule namely 1,1-dibenzyl-3-(2-bromobenzoyl)thiourea (2BrBT) was synthesized and characterized by C, H, N and S elemental, mass spectrometry and spectroscopic analyses (infrared, ultraviolet-visible and nuclear magnetic resonance). The 2BrBT compound crystallized in a tetragon...

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Main Authors: Lee, Mark Wun Fui, Mohd Faizal Md Nasir, Mohammad Kassim
Format: Article
Language:English
Published: Penerbit Universiti Kebangsaan Malaysia 2018
Online Access:http://journalarticle.ukm.my/12059/
http://journalarticle.ukm.my/12059/
http://journalarticle.ukm.my/12059/1/UKM%20SAINSMalaysiana%2047%2804%29Apr%202018%2012.pdf
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spelling ukm-120592018-09-16T23:23:51Z http://journalarticle.ukm.my/12059/ Structural and optical properties investigation on H-bonded 1D helical self-assembly of 1,1-dibenzyl-3-(2-Bromobenzoyl)thiourea molecules for nonlinear optical application Lee, Mark Wun Fui Mohd Faizal Md Nasir, Mohammad Kassim, A benzoylthiourea molecule namely 1,1-dibenzyl-3-(2-bromobenzoyl)thiourea (2BrBT) was synthesized and characterized by C, H, N and S elemental, mass spectrometry and spectroscopic analyses (infrared, ultraviolet-visible and nuclear magnetic resonance). The 2BrBT compound crystallized in a tetragonal system with the space group P43 and exhibits an acentric crystalline packing due to the presence of intermolecular H-bonding network that forms a self-assembly of 1D helical motif. The asymmetric delocalisation of electrons in the molecule retains its transparency throughout the visible and near-infrared region and hence, essentially propagates the macroscopic helical motif in the solid state. The highest-occupied and lowest-unoccupied molecular orbital (HOMO/LUMO) are mainly found on the thiourea moiety and the benzoylthiourea fragment, respectively and shows an optical bandgap of 3.50 eV. The influence of its geometrical characteristics to the optical properties of 2BrBT is established and discussed in view of nonlinear optical (NLO) application. Penerbit Universiti Kebangsaan Malaysia 2018-04 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/12059/1/UKM%20SAINSMalaysiana%2047%2804%29Apr%202018%2012.pdf Lee, Mark Wun Fui and Mohd Faizal Md Nasir, and Mohammad Kassim, (2018) Structural and optical properties investigation on H-bonded 1D helical self-assembly of 1,1-dibenzyl-3-(2-Bromobenzoyl)thiourea molecules for nonlinear optical application. Sains Malaysiana, 47 (4). pp. 741-747. ISSN 0126-6039 http://www.ukm.my/jsm/malay_journals/jilid47bil4_2018/KandunganJilid47Bil4_2018.htm
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description A benzoylthiourea molecule namely 1,1-dibenzyl-3-(2-bromobenzoyl)thiourea (2BrBT) was synthesized and characterized by C, H, N and S elemental, mass spectrometry and spectroscopic analyses (infrared, ultraviolet-visible and nuclear magnetic resonance). The 2BrBT compound crystallized in a tetragonal system with the space group P43 and exhibits an acentric crystalline packing due to the presence of intermolecular H-bonding network that forms a self-assembly of 1D helical motif. The asymmetric delocalisation of electrons in the molecule retains its transparency throughout the visible and near-infrared region and hence, essentially propagates the macroscopic helical motif in the solid state. The highest-occupied and lowest-unoccupied molecular orbital (HOMO/LUMO) are mainly found on the thiourea moiety and the benzoylthiourea fragment, respectively and shows an optical bandgap of 3.50 eV. The influence of its geometrical characteristics to the optical properties of 2BrBT is established and discussed in view of nonlinear optical (NLO) application.
format Article
author Lee, Mark Wun Fui
Mohd Faizal Md Nasir,
Mohammad Kassim,
spellingShingle Lee, Mark Wun Fui
Mohd Faizal Md Nasir,
Mohammad Kassim,
Structural and optical properties investigation on H-bonded 1D helical self-assembly of 1,1-dibenzyl-3-(2-Bromobenzoyl)thiourea molecules for nonlinear optical application
author_facet Lee, Mark Wun Fui
Mohd Faizal Md Nasir,
Mohammad Kassim,
author_sort Lee, Mark Wun Fui
title Structural and optical properties investigation on H-bonded 1D helical self-assembly of 1,1-dibenzyl-3-(2-Bromobenzoyl)thiourea molecules for nonlinear optical application
title_short Structural and optical properties investigation on H-bonded 1D helical self-assembly of 1,1-dibenzyl-3-(2-Bromobenzoyl)thiourea molecules for nonlinear optical application
title_full Structural and optical properties investigation on H-bonded 1D helical self-assembly of 1,1-dibenzyl-3-(2-Bromobenzoyl)thiourea molecules for nonlinear optical application
title_fullStr Structural and optical properties investigation on H-bonded 1D helical self-assembly of 1,1-dibenzyl-3-(2-Bromobenzoyl)thiourea molecules for nonlinear optical application
title_full_unstemmed Structural and optical properties investigation on H-bonded 1D helical self-assembly of 1,1-dibenzyl-3-(2-Bromobenzoyl)thiourea molecules for nonlinear optical application
title_sort structural and optical properties investigation on h-bonded 1d helical self-assembly of 1,1-dibenzyl-3-(2-bromobenzoyl)thiourea molecules for nonlinear optical application
publisher Penerbit Universiti Kebangsaan Malaysia
publishDate 2018
url http://journalarticle.ukm.my/12059/
http://journalarticle.ukm.my/12059/
http://journalarticle.ukm.my/12059/1/UKM%20SAINSMalaysiana%2047%2804%29Apr%202018%2012.pdf
first_indexed 2023-09-18T20:01:46Z
last_indexed 2023-09-18T20:01:46Z
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