Solid state structural investigations of the bis(chalcone) compound with single crystal X-ray crystallography, DFT, gamma-ray spectroscopy and chemical spectroscopy methods

Yakalı, Gül; Biçer, Abdullah; Eke, Canel; Cin, Günseli Turgut

doi:10.1016/j.radphyschem.2017.12.002

Cited by 9 publications

(3 citation statements)

References 33 publications

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Section: Introductionmentioning

confidence: 99%

“…The highest occupied molecular orbitals (HOMO) and the lowest unoccupied molecular orbitals (LUMO) are related to the ionization energy and the electron affinity, respectively. 14 The HOMO and LUMO are also referred to as the frontier molecular orbitals (FMOs), and the energy gap between these orbitals can be used to indicate the molecular chemical stability and determine the electrical transport properties of the molecules. 1 Furthermore, the HOMO and LUMO energy gap can be used to describe the FMO properties of molecules, such as chemical reactivity, kinetic stability, polarizability, chemical hardness, softness, electronegativity, and aromaticity.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Investigation of para Amino-Dichloro Chalcone Isomers. Part II: A DFT Structure–Stability Study of the FMO and NLO Properties

Hussein

Fadhil

2023

ACS Omega

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The density functional theory (DFT) method using the functional hybrid (B3LYP) and 6-311G(d,p) basis set was utilized for the geometry optimization with dispersion correction, procedure (GO + DC), for the E and Z chalcone isomers ̵1-(4-aminophenyl)- 3-(i,j-dichlorophenyl)prop-2-en-1-one, where (i) and (j) represent the positions of the two chlorine atoms [(2,3), (2,4),(2,5),(2,6),(3,4), and (3,5)] abbreviated (i,j)-chalcone, and 4-(x,y-dichloro-8aH-chromen-2-yl)aniline, where (x = 5,6 and y = 6,7,8,8a) abbreviated (x,y)-chromen isomers. The calculations revealed that E chalcones are the most stable and the 4-(x,y-dichloro-8aH-chromen-2-yl) aniline isomers are the least stable. The (3,5) chalcones were the most stable in both E and Z chalcone series. However, the 4-(5,8a-dichloro-8aH-chromen-2-yl) aniline is the most stable in the series. The isomer stability order is the same as in Part 1, in which the geometry optimization calculation was followed by the dispersion correction single point energy calculation (GO/SPDC) procedure. The procedures (GO + DC) and (GO/SPDC) were used to calculate energies of the highest occupied molecular orbital (HOMO) and lowest-unoccupied molecular orbital (LUMO) and related properties. The order of the HOMO–LUMO energy gap (ΔE gap) was chromens

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of para Amino-Dichloro Chalcone Isomers. Part II: A DFT Structure–Stability Study of the FMO and NLO Properties

Hussein

Fadhil

2023

ACS Omega

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“…Gamma ra di a tion is widely ap plied in many fields such as in dus try [1-3], ag ri cul ture [4,5] and med i cine [6][7][8]. Since a gamma-ray has high en ergy and can eas ily pen e trate into mat ter, it is used in many ap pli ca tions, espe cially struc tural in ves ti ga tions of ma te rial [9][10][11], testing tube de fects [12,13], de ter min ing ma te rial thick ness [1], and de ter min ing liq uid den sity [14]. How ever, the wide spread use of a ra dio ac tive source brings hid den haz ards to hu man health.…”

Section: Introductionmentioning

confidence: 99%

A mathematical function for describing the dependence of the mass attenuation coefficient versus energy for composite materials in an energy range of 100 keV to 2 MeV

Duj

et al. 2019

NUCL TECH RAD PROT

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This work pro poses a math e mat i cal func tion for de scrib ing the de pend ence of mass at ten u ation co ef fi cients vs. en ergy for com pos ite ma te ri als in the range of 100 keV to 2 MeV. The obtained re sults show that the pro posed func tion is ca pa ble of ac cu rately de scrib ing the data with a co ef fi cient of de ter mi na tion of ap prox i mately 1 for all in ves ti gated ma te ri als. Us ing the pro posed math e mat i cal func tion, the mass at ten u a tion co ef fi cients were in ter po lated and com pared with the re sults from the Monte Carlo sim u la tion. The re sults show good agreement when the sim u lated to in ter po lated mass at ten u a tion co ef fi cient ra tios are in the range from 0.95 to 1.05. More over, the val ues of in ter po lated mass at ten u a tion co ef fi cients have also been com pared with the ex per i men tal data in the pre vi ous works which in di cates that most of these ra tios range from 0.9 to 1.1.

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Impact of gamma-ray irradiation on some aryl-amide-bridged Schiff-base complexes: spectral, TGA, XRD, and antioxidant properties

El‐Boraey

EL-Gammal

Sattar

2019

J Radioanal Nucl Chem

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Solid state structural investigations of the bis(chalcone) compound with single crystal X-ray crystallography, DFT, gamma-ray spectroscopy and chemical spectroscopy methods

Cited by 9 publications

References 33 publications

Theoretical Investigation of para Amino-Dichloro Chalcone Isomers. Part II: A DFT Structure–Stability Study of the FMO and NLO Properties

Theoretical Investigation of para Amino-Dichloro Chalcone Isomers. Part II: A DFT Structure–Stability Study of the FMO and NLO Properties

A mathematical function for describing the dependence of the mass attenuation coefficient versus energy for composite materials in an energy range of 100 keV to 2 MeV

Impact of gamma-ray irradiation on some aryl-amide-bridged Schiff-base complexes: spectral, TGA, XRD, and antioxidant properties

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