| Full text | |
| Author(s): Show less - |
Khan, Muhammad Usman
[1, 2]
;
Khalid, Muhammad
[3]
;
Khera, Rasheed Ahmad
[4]
;
Akhtar, Muhammad Nadeem
[5]
;
Abbas, Amna
[3]
;
Rehman, Muhammad Fayyaz ur
[6]
;
Braga, Ataualpa Albert Carmo
[7]
;
Alam, Mohammed Mujahid
[8]
;
Imran, Muhammad
[8]
;
Wang, Yao
[9]
;
Lu, Changrui
[2]
Total Authors: 11
|
| Affiliation: | [1] Univ Okara, Dept Chem, Okara 56300 - Pakistan
[2] Donghua Univ, Dept Chem Chem Engn & Biotechnol, Shanghai 201620 - Peoples R China
[3] Khwaja Fareed Univ Engn & Informat Technol, Dept Chem, Rahim Yar Khan 64200 - Pakistan
[4] Univ Agr Faisalabad, Dept Chem, Faisalabad 38000 - Pakistan
[5] Islamia Univ Bahawalpur, Inst Chem, Div Inorgan Chem, Baghdad Ul Jadeed Campus, Bahawalpur 63100 - Pakistan
[6] Univ Sargodha, Inst Chem, Sargodha 40100 - Pakistan
[7] Univ Sao Paulo, Dept Quim Fundamental, Inst Quim, Av Prof Lineu Prestes 748, BR-05508000 Sao Paulo - Brazil
[8] King Khalid Univ, Fac Sci, Dept Chem, POB 9004, Abha 61413 - Saudi Arabia
[9] Shanghai Jiao Tong Univ, Shanghai Peoples Hosp 9, Sch Med, Dept Assisted Reprod, Shanghai - Peoples R China
Total Affiliations: 9
|
| Document type: | Journal article |
| Source: | ARABIAN JOURNAL OF CHEMISTRY; v. 15, n. 3 MAR 2022. |
| Web of Science Citations: | 0 |
| Abstract | |
Y In this study, we designed a series of pyrene-based donor-p-donor-p-acceptor compounds (HPTC1-HPTC7) by structural tailoring the reference compound (HPTC) using acceptor units. Nonlinear optical (NLO) properties, frontier molecular orbitals (FMOs), natural bonding orbital (NBO), transition density matric (TDM) analysis, and absorption spectra of reference and proposed derivatives were calculated at M06/6-31G(d,p) functional. All the designed compounds have smaller energy bandgaps than the HPTC compound. Moreover, the designed compounds exhibited larger global softness values than the reference. The absorption maxima of HPTC2, HPTC3, and HPTC7 are blue shifted with respect to HPTC. NBO analysis revealed that prolonged hyper conjugative associations and strong interactions between the donor (pi) and acceptor (pi{*}) moieties play a crucial part in their stabilization. The FMO and NBO findings supported the NLO responses of entitled compounds, and consequently, the linear and nonlinear properties of designed derivatives elevate compared to the reference molecule. Promisingly, the NLO response for HPTC7 comprises of highest values of <alpha>, beta(total) and < gamma > as 1.92 x 10(-22) esu, 1.95 x 10(-27) esu, and 4.69 x 10(7) (a.u). This NLO behavior shows push-pull NLO chromophores for HPTC7 predicting its role in pursuing NLO materials for optoelectronic applications. (C) 2022 The Authors. Published by Elsevier B.V. on behalf of King Saud University. (AU) | |
| FAPESP's process: | 15/01491-3 - Theoretical study of cross-coupling reactions: homogeneous and heterogeneous catalysis |
| Grantee: | Ataualpa Albert Carmo Braga |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 14/25770-6 - New frontiers in cross-coupling reactions promoted by palladium: combining enantioselective catalysis, C-H activations, new materials and in flux reactions aiming at high efficiency and sustainability in synthetic processes |
| Grantee: | Carlos Roque Duarte Correia |
| Support Opportunities: | Research Projects - Thematic Grants |