heoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-pi-A organic compounds and their derivative

Author(s):Show less -

Khan, Muhammad Usman ^{[1, 2]} ; Khalid, Muhammad ^[3] ; Shafiq, Iqra ^[3] ; Khera, Rasheed Ahmad ^[4] ; Shafiq, Zahid ^[5] ; Jawaria, Rifat ^[3] ; Shafiq, Muhammad ^{[6, 7]} ; Alam, Mohammed Mujahid ^[8] ; Braga, Ataualpa Albert Carmo ^[9] ; Imran, Muhammad ^[8] ; Kanwal, Fariha ^[10] ; Xu, Zhengjie ^[11] ; Lu, Changrui ^[2]

Affiliation:Show less -

^[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] Bahauddin Zakariya Univ, Inst Chem Sci, Multan 60800 - Pakistan

^[6] Govt Coll Univ, Dept Chem, Faisalabad - Pakistan

^[7] Govt Grad Coll Jhelum, Dept Chem, Jhelum - Pakistan

^[8] King Khalid Univ, Fac Sci, Dept Chem, POB 9004, Abha 61413 - Saudi Arabia

^[9] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Prof Lineu Prestes 748, BR-05508000 Sao Paulo - Brazil

^[10] Shanghai Jiao Tong Univ, Sch Biomed Engn, Med X Res Inst, Shanghai - Peoples R China

^[11] Shanghai Jiao Tong Univ, Sch Med, Xinhua Hosp, Dept Gastroenterol, Shanghai - Peoples R China

• Document type: Journal article
• Source: JOURNAL OF SAUDI CHEMICAL SOCIETY; v. 25, n. 10 OCT 2021.
• Web of Science Citations: 1

Abstract

The exploration of novel materials with excellent nonlinear optical (NLO) features is an area of frontline investigation for scientific community from technological point of view. This study reports the novel phenothiazine-based rod-shaped and T-shaped NLO molecules which are quantum chemically designed from synthesized compounds: rod-shaped (CFA and CBA) and T-shaped (CTA, CCA and CPA). Structural tailoring was performed on D-pi-pi-A centered CPA chromophore and the effect of various it-spacers, as well as solvents on NLO response properties is investigated. Density functional theory (DFT) along with time dependent DFT (TDDFT) calculations have been executed at B3LYP/6-311G(d,p) functional to examine entire analysis. Results showed a smaller energy gap in structurally modified compounds as compared to reference CPA. Global reactivity parameters analysis revealed smaller hardness and larger softness values in T-shaped compounds. UV-Vis analysis of investigated molecules displayed a red shift in absorption maximum value as compared to CPA. Natural bond orbital (NBO) and frontier molecular orbital (FMO) analysis revealed the stability and intra-molecular electron transferring (ICT) process in investigated molecules. ICT showed the effective charge shift from donor to acceptor via it-spacers. Overall, promising NLO response exists in gas phase and different solvents (acetonitrile, ethyl alcohol and water). Interestingly, proposed molecule CPP presented a maximum value of linear polarizability < alpha > as 1518.23 a.u and first hyperpolarizability (beta(tot)) as 755322.39 a.u in acetonitrile solvent. In short, entitled chromophores exhibited excellent NLO properties due to their lower charge transport resistance. This NLO study may open a new topic for researchers to discover novel NLO for hi-tech submissions of modern era. (C) 2021 The Authors. Published by Elsevier B.V. on behalf of King Saud University. (AU)

• 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
• 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