FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4308678807> ?p ?o ?g. }

• W4308678807 endingPage "31204" @default.
• W4308678807 startingPage "31192" @default.
• W4308678807 abstract "The design of nonlinear optical (NLO) materials using conjugated molecules via different techniques is reported in the literature to boost the use of these systems in NLO. Therefore, in the current study, designed phenylene based non-fullerene organic compounds with a D-π-A framework were selected for NLO investigation. The initial compound (PMD-1) was taken as a reference and its seven derivatives (PMDC2-PMDC8) were made by introducing different acceptor moieties into the chemical structure of PMD-1. To explain the NLO findings, frontier molecular orbital (FMO), transition density matrix (TDM), density of states (DOS), natural bond orbital (NBO) and UV-Vis study of the title compounds was executed by applying the PBE1PBE functional with the 6-311G(d,p) basis set. The descending order of band gaps (Egap) was reported as PMDC7 (2.656) > PMDC8 (2.485) > PMD-1 (2.131) > PMDC3 (2.103) > PMDC2 (2.079) > PMDC4 (2.065) > PMDC5 (2.059) > PMDC6 (2.004), in eV. Global reactivity parameters (GRPs) were associated with Egap values as PMDC6 with the lowest band gap showed less hardness (0.0368 Eh) and high softness (13.5785 Eh). The UV-Vis investigation revealed that the maximum λmax (739.542 nm) was exhibited by PMDC6 in dichloromethane (DCM) as compared to other derivatives. Additionally, natural bond orbital (NBO) based findings revealed that PMDC6 exhibited the highest stability value (34.98 kcal mol-1) because of prolonged hyper-conjugation. The dipole moment (μ), average linear polarizability 〈α〉, first hyperpolarizability (βtot) and second hyperpolarizability (γtot) were evaluated for the reference and its derivatives. Consequently, among the designed compounds, the highest βtot (4.469 × 10-27 esu) and γtot (5.600 × 10-32 esu) values were shown by PMDC6. Hence, it's concluded from said results that these structural modifications proved PMDC6 as the best second and third order NLO candidate for various applications like fiber optics, signal processing and data storage." @default.
• W4308678807 created "2022-11-14" @default.
• W4308678807 creator A5000170064 @default.
• W4308678807 creator A5003485227 @default.
• W4308678807 creator A5007303026 @default.
• W4308678807 creator A5032565719 @default.
• W4308678807 creator A5056414193 @default.
• W4308678807 creator A5075907617 @default.
• W4308678807 creator A5089171618 @default.
• W4308678807 creator A5090290142 @default.
• W4308678807 date "2022-01-01" @default.
• W4308678807 modified "2023-10-18" @default.
• W4308678807 title "First theoretical probe for efficient enhancement of optical nonlinearity <i>via</i> structural modifications into phenylene based D–π–A configured molecules" @default.
• W4308678807 cites W1672338736 @default.
• W4308678807 cites W1965173894 @default.
• W4308678807 cites W1970311962 @default.
• W4308678807 cites W1975879685 @default.
• W4308678807 cites W1977068977 @default.
• W4308678807 cites W1996417487 @default.
• W4308678807 cites W1997979625 @default.
• W4308678807 cites W2000394742 @default.
• W4308678807 cites W2001664232 @default.
• W4308678807 cites W2008063572 @default.
• W4308678807 cites W2018368374 @default.
• W4308678807 cites W2028046413 @default.
• W4308678807 cites W2029695907 @default.
• W4308678807 cites W2043737771 @default.
• W4308678807 cites W2043973818 @default.
• W4308678807 cites W2044202126 @default.
• W4308678807 cites W2046149340 @default.
• W4308678807 cites W2047937197 @default.
• W4308678807 cites W2048422869 @default.
• W4308678807 cites W2053049218 @default.
• W4308678807 cites W2059102492 @default.
• W4308678807 cites W2074573245 @default.
• W4308678807 cites W2079935930 @default.
• W4308678807 cites W2082398154 @default.
• W4308678807 cites W2084529112 @default.
• W4308678807 cites W2091953140 @default.
• W4308678807 cites W2095024208 @default.
• W4308678807 cites W2095273068 @default.
• W4308678807 cites W2100350057 @default.
• W4308678807 cites W2106824077 @default.
• W4308678807 cites W2112850441 @default.
• W4308678807 cites W2132525235 @default.
• W4308678807 cites W2140834483 @default.
• W4308678807 cites W2142611410 @default.
• W4308678807 cites W2150697053 @default.
• W4308678807 cites W2160457132 @default.
• W4308678807 cites W2270576076 @default.
• W4308678807 cites W2326606466 @default.
• W4308678807 cites W2495603479 @default.
• W4308678807 cites W2551662285 @default.
• W4308678807 cites W2576918670 @default.
• W4308678807 cites W2581575955 @default.
• W4308678807 cites W2622454423 @default.
• W4308678807 cites W2624494461 @default.
• W4308678807 cites W2738015656 @default.
• W4308678807 cites W2802398085 @default.
• W4308678807 cites W2903023610 @default.
• W4308678807 cites W2911720920 @default.
• W4308678807 cites W2914502292 @default.
• W4308678807 cites W2946064188 @default.
• W4308678807 cites W2953048249 @default.
• W4308678807 cites W2959413978 @default.
• W4308678807 cites W2992510933 @default.
• W4308678807 cites W3010849344 @default.
• W4308678807 cites W3013584425 @default.
• W4308678807 cites W3017777468 @default.
• W4308678807 cites W3022559090 @default.
• W4308678807 cites W3022744074 @default.
• W4308678807 cites W3030945822 @default.
• W4308678807 cites W3034241775 @default.
• W4308678807 cites W3040416585 @default.
• W4308678807 cites W3087538039 @default.
• W4308678807 cites W3094451412 @default.
• W4308678807 cites W3105982350 @default.
• W4308678807 cites W3154619551 @default.
• W4308678807 cites W3176143077 @default.
• W4308678807 cites W3199458432 @default.
• W4308678807 cites W4200419503 @default.
• W4308678807 cites W4220982345 @default.
• W4308678807 cites W4225161391 @default.
• W4308678807 cites W4248624482 @default.
• W4308678807 cites W4283391910 @default.
• W4308678807 cites W4289793376 @default.
• W4308678807 cites W4290735182 @default.
• W4308678807 cites W657126711 @default.
• W4308678807 doi "https://doi.org/10.1039/d2ra04844b" @default.
• W4308678807 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36349029" @default.
• W4308678807 hasPublicationYear "2022" @default.
• W4308678807 type Work @default.
• W4308678807 citedByCount "9" @default.
• W4308678807 countsByYear W43086788072023 @default.
• W4308678807 crossrefType "journal-article" @default.
• W4308678807 hasAuthorship W4308678807A5000170064 @default.
• W4308678807 hasAuthorship W4308678807A5003485227 @default.
• W4308678807 hasAuthorship W4308678807A5007303026 @default.

• next