Synthesis and investigation of the properties of novel azocalix[4]arenes

Kart, H.H.; Bayrakdar, Alpaslan; Elçin, Serkan; Deligöz, Hasalettin; Karabacak, M.

doi:10.1016/j.saa.2015.01.132

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Uv Spectra and Frontier Molecular Orbitals (Fmos)1

Molecular Structure Features1

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2015

2024

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Cited by 6 publications

(2 citation statements)

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“…The chemical hardness value is 2.320 eV for gases phase. This molecule is harder than some calixarenes [31,32].…”

Section: Uv Spectra and Frontier Molecular Orbitals (Fmos)mentioning

confidence: 91%

Molecular structure, spectroscopic characterization, HOMO and LUMO analysis of 3,3′-diaminobenzidine with DFT quantum chemical calculations

Karabacak

Bilgili

Ataç

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…The chemical hardness value is 2.320 eV for gases phase. This molecule is harder than some calixarenes [31,32].…”

Section: Uv Spectra and Frontier Molecular Orbitals (Fmos)mentioning

confidence: 91%

Molecular structure, spectroscopic characterization, HOMO and LUMO analysis of 3,3′-diaminobenzidine with DFT quantum chemical calculations

Karabacak

Bilgili

Ataç

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…The most stable shape of the molecules must be identi ed as the rst stage in a theoretical investigation. Accuracy of the calculations in the next steps is possible by correctly nding the geometry in which the molecule is most stable [31,32]. In this section, 22D13P molecule was optimized with the DFT/B3LYP level and the 6-311 + + G(d,p) basis set to calculate their structural, spectroscopic and electronic properties.…”

Section: Molecular Structure Featuresmentioning

confidence: 99%

Spectroscopic, DFT investigation and active site analysis of 2,2-diphenyl-1,3-propanediol against estrogen receptor EPR gamma

Bayrakdar,

Magudeeswaran,

Manivannan

et al. 2024

Res Chem Intermed

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The compound 2,2-Diphenyl-1,3-Propanediol (22D13P) is very useful in the development of biologicalbased plastic materials. The FT-IR, 13 C and 1 H-NMR spectra of 22D13P molecule was recorded theoretically as well as compared with experimental results. The fundamental vibrational modes were assigned based on potential energy distribution% (PED%) analysis. The stabilization energy and charge distributions of 22D13P molecule were obtained with the help of natural bond orbital (NBO) analysis. In addition, the electronic properties of 22D13P molecule were analyzed via highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). The drug-likeness properties of 22D13P molecule were studied. Furthermore, molecular docking was used to examine the interactions between the 22D13P molecule and 6I65 receptor from estrogen-related receptor (ER) family. The molecular dynamics simulation analysis showed that 22D13P molecule can be a potential inhibitor for breast cancer treatment.

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