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Design, Synthesis, and Density Functional Theory Studies of Indole Hydrazones as Colorimetric "Naked Eye" Sensors for F Ions.

ABSTRACT: A new series of sensors SM-1 to SM-3 was designed and synthesized using indole carboxaldehydes (2a-2c) and 2,4-dinitrophenyl hydrazine. Accompanied by the synthesis, density functional theory investigation was also accomplished at the M06-2X/6-311G+(d,p) functional. A reduction in band gap (ΔE = 4.702-4.230 eV) along with a bathochromic shift (λ_max = 433.223-471.584 nm) was seen in deprotonated chromophores than their neutral sensors. Further, significant charge transference from indole toward dinitrophenyl hydrazine was also examined. Global reactivity parameters also expressed the greater stability of sensors than that of their deprotonated form. SM-3 displayed high selectivity toward F ions as compared to SM-1 and SM-2, which respond to both F^- and CN^- ions. The electronic absorption spectrum was recorded in CH₃CN. The sensor SM-3 showed high selectivity toward F^- ions with a low detection limit (8.69 × 10^-8), and the binding constant for SM-3 was determined as 7.7 × 10⁵. The sensor displayed naked eye views as the color of solution changed from mustard to purple with a red shift of 96 nm. The mechanism suggests deprotonation from the NH group, which was confirmed by ¹H NMR. The sensor is found to be useful for detection of F^- ions in the real sample and for analytical application (test strip).

SUBMITTER: Alharthy RD

PROVIDER: S-EPMC10116618 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature

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Design, Synthesis, and Density Functional Theory Studies of Indole Hydrazones as Colorimetric "Naked Eye" Sensors for F Ions.

Alharthy Rima D RD Ahmed Nadeem N Mubarak Saman S Yaqub Muhammad M Khalid Muhammad M Shafiq Iqra I Asghar Muhammad Adnan MA Braga Ataualpa Albert Carmo AAC Shafiq Zahid Z

ACS omega 20230407 15

A new series of sensors SM-1 to SM-3 was designed and synthesized using indole carboxaldehydes (2a-2c) and 2,4-dinitrophenyl hydrazine. Accompanied by the synthesis, density functional theory investigation was also accomplished at the M06-2X/6-311G+(d,p) functional. A reduction in band gap (ΔE = 4.702-4.230 eV) along with a bathochromic shift (λmax = 433.223-471.584 nm) was seen in deprotonated chromophores than their neutral sensors. Further, signif ...[more]

PMID: 37091400

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Dataset Information

Design, Synthesis, and Density Functional Theory Studies of Indole Hydrazones as Colorimetric "Naked Eye" Sensors for F Ions.

Publications

Design, Synthesis, and Density Functional Theory Studies of Indole Hydrazones as Colorimetric "Naked Eye" Sensors for F Ions.

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