Design, structural investigation and physicochemical properties of benzotriazolium m-nitrophthalate monohydrate single crystals

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Design, structural investigation and physicochemical properties of benzotriazolium m-nitrophthalate monohydrate single crystals. / Mekala, R.; Mani, Rajaboopathi; Jagdish, P.; Mathammal, R.

julkaisussa: JOURNAL OF MOLECULAR STRUCTURE, Vuosikerta 1157, 05.04.2018, s. 40-51.

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@article{94fd829853fe4c7286d4764ae7dce527,
title = "Design, structural investigation and physicochemical properties of benzotriazolium m-nitrophthalate monohydrate single crystals",
abstract = "The single crystals of organic salt benzotriazolium m-nitrophthalate monohydrate were grown by slow evaporation technique. It crystallizes in orthorhombic system with space group Pbca. The molecular interactions of the compound have been pictured using Hirshfeld surfaces and fingerprints plots and the results were compared with BZD + ·mNPA − . The functional groups were identified by FTIR and FT-Raman spectra. The proton transfer from acid to base was identified from the 1 H and 13 C NMR spectra. The absorption and emission spectrum of BTA + ·mNPA − ·H 2 O was recorded in aqueous solution and different solvents, respectively The HOMO and LUMO energy gap of benzotriazole and BTA + ·mNPA − ·H 2 O were calculated using density functional theory (DFT). The thermal stability and melting point of hydrated salt was analysed and compared by TG-DTG/DSC study. The anti-oxidant activity of the title compound was evaluated by DPPH and ABTS + Radical scavenging assay. The anti-microbial and anti-cancer activity showed a potential impact in the crystal.",
keywords = "H and C NMR spectral analysis, Anti-cancer activity, Anti-microbial, Crystal structure, FTIR and FT-Raman, UV–Visible",
author = "R. Mekala and Rajaboopathi Mani and P. Jagdish and R. Mathammal",
year = "2018",
month = "4",
day = "5",
doi = "10.1016/j.molstruc.2017.12.026",
language = "English",
volume = "1157",
pages = "40--51",
journal = "JOURNAL OF MOLECULAR STRUCTURE",
issn = "0022-2860",
publisher = "Elsevier Science B.V.",

}

RIS - Lataa

TY - JOUR

T1 - Design, structural investigation and physicochemical properties of benzotriazolium m-nitrophthalate monohydrate single crystals

AU - Mekala, R.

AU - Mani, Rajaboopathi

AU - Jagdish, P.

AU - Mathammal, R.

PY - 2018/4/5

Y1 - 2018/4/5

N2 - The single crystals of organic salt benzotriazolium m-nitrophthalate monohydrate were grown by slow evaporation technique. It crystallizes in orthorhombic system with space group Pbca. The molecular interactions of the compound have been pictured using Hirshfeld surfaces and fingerprints plots and the results were compared with BZD + ·mNPA − . The functional groups were identified by FTIR and FT-Raman spectra. The proton transfer from acid to base was identified from the 1 H and 13 C NMR spectra. The absorption and emission spectrum of BTA + ·mNPA − ·H 2 O was recorded in aqueous solution and different solvents, respectively The HOMO and LUMO energy gap of benzotriazole and BTA + ·mNPA − ·H 2 O were calculated using density functional theory (DFT). The thermal stability and melting point of hydrated salt was analysed and compared by TG-DTG/DSC study. The anti-oxidant activity of the title compound was evaluated by DPPH and ABTS + Radical scavenging assay. The anti-microbial and anti-cancer activity showed a potential impact in the crystal.

AB - The single crystals of organic salt benzotriazolium m-nitrophthalate monohydrate were grown by slow evaporation technique. It crystallizes in orthorhombic system with space group Pbca. The molecular interactions of the compound have been pictured using Hirshfeld surfaces and fingerprints plots and the results were compared with BZD + ·mNPA − . The functional groups were identified by FTIR and FT-Raman spectra. The proton transfer from acid to base was identified from the 1 H and 13 C NMR spectra. The absorption and emission spectrum of BTA + ·mNPA − ·H 2 O was recorded in aqueous solution and different solvents, respectively The HOMO and LUMO energy gap of benzotriazole and BTA + ·mNPA − ·H 2 O were calculated using density functional theory (DFT). The thermal stability and melting point of hydrated salt was analysed and compared by TG-DTG/DSC study. The anti-oxidant activity of the title compound was evaluated by DPPH and ABTS + Radical scavenging assay. The anti-microbial and anti-cancer activity showed a potential impact in the crystal.

KW - H and C NMR spectral analysis

KW - Anti-cancer activity

KW - Anti-microbial

KW - Crystal structure

KW - FTIR and FT-Raman

KW - UV–Visible

UR - http://www.scopus.com/inward/record.url?scp=85038216262&partnerID=8YFLogxK

U2 - 10.1016/j.molstruc.2017.12.026

DO - 10.1016/j.molstruc.2017.12.026

M3 - Article

AN - SCOPUS:85038216262

VL - 1157

SP - 40

EP - 51

JO - JOURNAL OF MOLECULAR STRUCTURE

JF - JOURNAL OF MOLECULAR STRUCTURE

SN - 0022-2860

ER -

ID: 37762525