Synthesis, Characterizations, Hirshfeld Surface Analysis, DFT, and NLO Study of a Schiff Base Derived from Trifluoromethyl Amine
© 2024 The Authors. Published by American Chemical Society..
We synthesized an imine-based (Schiff base) crystalline organic chromophore, i.e., (E)-2-ethoxy-6-(((3-(trifluoromethyl)phenyl)imino)methyl)phenol (ETPMP), and explored its nonlinear optical (NLO) properties. The crystalline structure of ETPMP was determined by the XRD technique and equated with the associated structures utilizing a Cambridge Structural Database search. The supramolecular assembly of ETPMP was investigated regarding intermolecular interactions and short contacts by Hirshfeld surface analysis. Void analysis was performed to check the mechanical response of the crystal. Supramolecular assembly was further inspected by interaction energy calculations that were performed with the B3LYP/6-31G(d,p) functional. Besides this, the NLO properties of ETPMP and other already reported crystal TFMOS were explored utilizing the M06/6-31G(d,p) functional of the DFT approach. An excellent agreement was observed between XRD and DFT results of geometric parameters of the above-mentioned crystals. Narrow band gap along with bathochromic shift (3.489 eV and 317.225 nm, respectively) were investigated in TFMOS than that of ETPMP. Owing to these unique properties, TFMOS possesses higher linear (⟨a⟩ = 3.835 × 10-23 esu) and nonlinear (γtot. = 1.346 × 10-34 esu) response as compared to ETPMP. The outcomes explicitly show the higher nonlinearity in TFMOS, highlighting its importance in potential NLO applications.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:9 |
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| Enthalten in: |
ACS omega - 9(2024), 2 vom: 16. Jan., Seite 2325-2338 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Tahir, Muhammad Nawaz [VerfasserIn] |
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| Anmerkungen: |
Date Revised 23.01.2024 published: Electronic-eCollection Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1021/acsomega.3c05199 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM367408546 |
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| 245 | 1 | 0 | |a Synthesis, Characterizations, Hirshfeld Surface Analysis, DFT, and NLO Study of a Schiff Base Derived from Trifluoromethyl Amine |
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| 520 | |a © 2024 The Authors. Published by American Chemical Society. | ||
| 520 | |a We synthesized an imine-based (Schiff base) crystalline organic chromophore, i.e., (E)-2-ethoxy-6-(((3-(trifluoromethyl)phenyl)imino)methyl)phenol (ETPMP), and explored its nonlinear optical (NLO) properties. The crystalline structure of ETPMP was determined by the XRD technique and equated with the associated structures utilizing a Cambridge Structural Database search. The supramolecular assembly of ETPMP was investigated regarding intermolecular interactions and short contacts by Hirshfeld surface analysis. Void analysis was performed to check the mechanical response of the crystal. Supramolecular assembly was further inspected by interaction energy calculations that were performed with the B3LYP/6-31G(d,p) functional. Besides this, the NLO properties of ETPMP and other already reported crystal TFMOS were explored utilizing the M06/6-31G(d,p) functional of the DFT approach. An excellent agreement was observed between XRD and DFT results of geometric parameters of the above-mentioned crystals. Narrow band gap along with bathochromic shift (3.489 eV and 317.225 nm, respectively) were investigated in TFMOS than that of ETPMP. Owing to these unique properties, TFMOS possesses higher linear (⟨a⟩ = 3.835 × 10-23 esu) and nonlinear (γtot. = 1.346 × 10-34 esu) response as compared to ETPMP. The outcomes explicitly show the higher nonlinearity in TFMOS, highlighting its importance in potential NLO applications | ||
| 650 | 4 | |a Journal Article | |
| 700 | 1 | |a Ashfaq, Muhammad |e verfasserin |4 aut | |
| 700 | 1 | |a Munawar, Khurram Shahzad |e verfasserin |4 aut | |
| 700 | 1 | |a Khan, Ahsan Ullah |e verfasserin |4 aut | |
| 700 | 1 | |a Asghar, Muhammad Adnan |e verfasserin |4 aut | |
| 700 | 1 | |a Ahamad, Tansir |e verfasserin |4 aut | |
| 700 | 1 | |a Ojha, Suvash Chandra |e verfasserin |4 aut | |
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