Influence of push-pull configuration on the electro-optical and charge transport properties of novel naphtho-difuran derivatives: a DFT study
We present a density functional theory (DFT) study pertaining to electro-optical and charge transport properties of two novel derivatives of diphenyl-naphtho[2,1-b:6,5-b′]difuran (DPNDF) as investigated based on push-pull configuration. Both molecular structures of the designed derivatives were opti...
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Royal Society of Chemistry
2014
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my.utm.531772018-07-19T07:25:20Z http://eprints.utm.my/id/eprint/53177/ Influence of push-pull configuration on the electro-optical and charge transport properties of novel naphtho-difuran derivatives: a DFT study Chaudhry, Aijaz Rasool Ahmed, Rashid Irfan, Ahmad R. Muhammad, Shabbir Shaari, Amiruddin M. Al-Sehemi, Abdullah Ghodran Q Science We present a density functional theory (DFT) study pertaining to electro-optical and charge transport properties of two novel derivatives of diphenyl-naphtho[2,1-b:6,5-b′]difuran (DPNDF) as investigated based on push-pull configuration. Both molecular structures of the designed derivatives were optimized, in ground state (S0) as well as excited state (S1), using DFT and time-dependent DFT (TD-DFT) respectively. The push-pull configuration effect was studied meticulously for different electro-optical properties including adiabatic/vertical electron affinity (EAa/EAv), adiabatic/vertical ionization potential (IPa/IPv) and hole/electron reorganization energies (λh/λe), hole/electron transfer integrals (Vh/Ve), hole/electron mobility and photostability. We observed smaller λe, improved Ve and higher electron mobility for compound 1 compared with the parent molecule. Our calculated value of the electron mobility for compound 1 (2.43 cm2 V-1 s-1) revealed it to be an efficient electron transport material. Moreover, the influence of the push-pull on the electronic structure was also investigated by calculating the total and partial density of states (DOS). Taking advantage of the strong push-pull configurations effect on other properties, the study of the designed chemical systems was extended to their nonlinear optical (NLO) properties. Our designed novel derivatives (1 & 2) exhibited significantly larger amplitude values for first hyperpolarizability with βtot equal to 209.420 × 10-30 esu for compound 1 and 333.830 × 10-30 esu for compound 2. It was found that the first hyperpolarizability and HOMO-LUMO energy gap are in an inverse relationship for compounds 1 and 2. Royal Society of Chemistry 2014 Article PeerReviewed application/pdf en http://eprints.utm.my/id/eprint/53177/1/AijazRasoolChaudhry2014_Influenceofpush-pullconfiguration.pdf Chaudhry, Aijaz Rasool and Ahmed, Rashid and Irfan, Ahmad R. and Muhammad, Shabbir and Shaari, Amiruddin and M. Al-Sehemi, Abdullah Ghodran (2014) Influence of push-pull configuration on the electro-optical and charge transport properties of novel naphtho-difuran derivatives: a DFT study. RSC Advances, 4 (90). pp. 48876-48887. ISSN 2046-2069 http://dx.doi.org/10.1039/c4ra05850j DOI: 10.1039/c4ra05850j |
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Q Science Chaudhry, Aijaz Rasool Ahmed, Rashid Irfan, Ahmad R. Muhammad, Shabbir Shaari, Amiruddin M. Al-Sehemi, Abdullah Ghodran Influence of push-pull configuration on the electro-optical and charge transport properties of novel naphtho-difuran derivatives: a DFT study |
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We present a density functional theory (DFT) study pertaining to electro-optical and charge transport properties of two novel derivatives of diphenyl-naphtho[2,1-b:6,5-b′]difuran (DPNDF) as investigated based on push-pull configuration. Both molecular structures of the designed derivatives were optimized, in ground state (S0) as well as excited state (S1), using DFT and time-dependent DFT (TD-DFT) respectively. The push-pull configuration effect was studied meticulously for different electro-optical properties including adiabatic/vertical electron affinity (EAa/EAv), adiabatic/vertical ionization potential (IPa/IPv) and hole/electron reorganization energies (λh/λe), hole/electron transfer integrals (Vh/Ve), hole/electron mobility and photostability. We observed smaller λe, improved Ve and higher electron mobility for compound 1 compared with the parent molecule. Our calculated value of the electron mobility for compound 1 (2.43 cm2 V-1 s-1) revealed it to be an efficient electron transport material. Moreover, the influence of the push-pull on the electronic structure was also investigated by calculating the total and partial density of states (DOS). Taking advantage of the strong push-pull configurations effect on other properties, the study of the designed chemical systems was extended to their nonlinear optical (NLO) properties. Our designed novel derivatives (1 & 2) exhibited significantly larger amplitude values for first hyperpolarizability with βtot equal to 209.420 × 10-30 esu for compound 1 and 333.830 × 10-30 esu for compound 2. It was found that the first hyperpolarizability and HOMO-LUMO energy gap are in an inverse relationship for compounds 1 and 2. |
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Article |
author |
Chaudhry, Aijaz Rasool Ahmed, Rashid Irfan, Ahmad R. Muhammad, Shabbir Shaari, Amiruddin M. Al-Sehemi, Abdullah Ghodran |
author_facet |
Chaudhry, Aijaz Rasool Ahmed, Rashid Irfan, Ahmad R. Muhammad, Shabbir Shaari, Amiruddin M. Al-Sehemi, Abdullah Ghodran |
author_sort |
Chaudhry, Aijaz Rasool |
title |
Influence of push-pull configuration on the electro-optical and charge transport properties of novel naphtho-difuran derivatives: a DFT study |
title_short |
Influence of push-pull configuration on the electro-optical and charge transport properties of novel naphtho-difuran derivatives: a DFT study |
title_full |
Influence of push-pull configuration on the electro-optical and charge transport properties of novel naphtho-difuran derivatives: a DFT study |
title_fullStr |
Influence of push-pull configuration on the electro-optical and charge transport properties of novel naphtho-difuran derivatives: a DFT study |
title_full_unstemmed |
Influence of push-pull configuration on the electro-optical and charge transport properties of novel naphtho-difuran derivatives: a DFT study |
title_sort |
influence of push-pull configuration on the electro-optical and charge transport properties of novel naphtho-difuran derivatives: a dft study |
publisher |
Royal Society of Chemistry |
publishDate |
2014 |
url |
http://eprints.utm.my/id/eprint/53177/1/AijazRasoolChaudhry2014_Influenceofpush-pullconfiguration.pdf http://eprints.utm.my/id/eprint/53177/ http://dx.doi.org/10.1039/c4ra05850j |
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13.160551 |