Syntheses, X-ray crystal structures of two new Zn(II)-dicyanamide complexes derived from H2vanen-type compartmental ligands: Investigation of thermal, photoluminescence, in vitro cytotoxic effect and DFT-TDDFT studies

Majumdar, Dhrubajyoti; Das, Sourav; Thomas, Renjith; Ullah, Zakir; Sreejith, S. S.; Das, Dhiraj; Shukla, Pooja; Bankura, Kalipada; Mishra, Dipankar

doi:10.1016/j.ica.2019.04.041

Cited by 46 publications

(14 citation statements)

References 126 publications

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“…The obtained values are in accordance with previously reported data, and could be explained by the competition between a *- and a CT transition. 40,41 The excitation spectra present a perfect match with the absorption spectra for the four complexes (Fig. 4b and ESI).…”

Section: Spectroscopic Propertiesmentioning

confidence: 52%

Schiff-base [4]helicene Zn(ii) complexes as chiral emitters

et al. 2021

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Section: Spectroscopic Propertiesmentioning

confidence: 52%

Schiff-base [4]helicene Zn(ii) complexes as chiral emitters

et al. 2021

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“…For the first transition, f was 0.58, which implies that the molecule possessed good light-harvesting efficiency (LHE) that is expressed as a function of f , as follows: LHE = 1–10 −f [ 36 , [45] , [46] , [47] , [48] , [49] , [50] ]. The value was 0.7376 for the first transition, which indicated that the compound could absorb 73.76% of incident-light energy for electronic excitation at that wavelength.…”

Section: Resultsmentioning

confidence: 99%

Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations

Alharthi

Al‐Zaqri

Alsalme

et al. 2021

Journal of Molecular Liquids

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Ripretinib is a recently developed drug for the treatment of adults with advanced gastrointestinal stromal tumors. This paper reports an attempt to study this molecule by electronic modeling and molecular mechanics to determine its composition and other specific chemical features via the density-functional theory (DFT), thereby affording sufficient information on the electronic properties and descriptors that can enable the estimation of its molecular bioactivity. We explored most of the physico-chemical properties of the molecule, as well as its stabilization, via the studies of the natural bond orbitals and noncovalent interactions. The electronic excitation, which is a time-dependent process, was examined by the time-dependent DFT with a CAM-B3LYP functional. The molecular docking study indicated that Ripretinib strongly docks with three known novel severe acute respiratory syndrome coronavirus 2 (SARS-n-CoV-2) proteins with a reasonably good docking score.

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“…Table 5 shows the wavelengths of the main bands, the electronic transitions forming the main bands and the wave function coefficients of the electronic transitions for each excitation. [23]. Therefore, this electronic transition can be considered as a ligand-to-metal charge transfer transition (LMCT).…”

Section: Uv-vis Spectrum and Main Band Assignmentmentioning

confidence: 99%

Computational study on the structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ and [L(CO)2Mo≡C-Ph)]+ carbyne complexes

Zaim

Karakaş

2021

Cumhuriyet Science Journal

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The structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ (1) [Tp = hydridotris(pyrazolyl) borate] and [L(CO)2Mo≡C-Ph)]+ (2) [L=hydrido 2-phenoxybis(pyrazolyl) borate] carbyne complexes were investigated by quantum chemical calculations. The carbyne complexes were optimized at B3LYP/LANL2DZ/6-31G(d) level. Structural parameters, vibration spectra, electronic spectra and NMR spectra were computationally obtained. Environment geometry of the molybdenum atom was predicted to be distorted octahedral. Mulliken atomic charges, molecular electrostatic potential maps, molecular orbital energy diagrams and frontier orbital contour diagrams were calculated and interpreted to estimate the electronic properties of the complexes. In order to predict the molecular properties of complexes, some electronic structure descriptors were calculated and discussed. The thermal stability of the complexes was investigated. Thermochemical parameters of the complexes were found to increase with increasing temperature. Metal-carbyne bond dissociation energies of complex (1) and complex (2) were calculated as 955 and 912 K, respectively.

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Syntheses, X-ray crystal structures of two new Zn(II)-dicyanamide complexes derived from H2vanen-type compartmental ligands: Investigation of thermal, photoluminescence, in vitro cytotoxic effect and DFT-TDDFT studies

Cited by 46 publications

References 126 publications

Schiff-base [4]helicene Zn(ii) complexes as chiral emitters

Schiff-base [4]helicene Zn(ii) complexes as chiral emitters

Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations

Computational study on the structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ and [L(CO)2Mo≡C-Ph)]+ carbyne complexes

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