Search Results - "Helal, Wissam"

Cinnamaldehyde-cucurbituril complex: investigation of loading efficiency and its role in enhancing cinnamaldehyde in vitro anti-tumor activity by Al Tbakhi, Bayan, Nsairat, Hamdi, Alshaer, Walhan, Al-Kadash, Abdulfattah, Helal, Wissam, Alrawashdeh, Lubna, Day, Anthony, Assaf, Khaleel I, Hassouneh, Rola, Odeh, Fadwa, Al Bawab, Abeer

“…This study aimed to clarify the physico-chemical properties of cucurbit[7]uril (CB[7]) and cinnamaldehyde (Cinn) inclusion complexes (CB[7]-Cinn) and their…”
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Crystal Structure and Hirshfeld Surface Analysis of Bis(3-thienoyl) Disulfide by Al Khalyfeh, Khaled, Taher, Deeb, Helal, Wissam, Korb, Marcus, Amarne, Hazem, Lang, Heinrich

“…The spectroscopic characterization ( 1 H, 13 C{ 1 H} NMR, UV–Vis) and single-crystal X-ray diffraction (scXRD) analysis accomplished by inspection of the…”
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Syntheses, crystal structures, DFT calculation and solid-state spectroscopic properties of new zincate(II) complexes with N-(4-substituted phenyl)-N'-(4-nitrophenyl)-oxamate by Ishtaiwi, Zakariyya, Taher, Deeb, Korb, Marcus, Helal, Wissam, Al-Hunaiti, Afnan, Juwhari, Hassan K., Amarne, Hazem, Amer, Mohammad W., YouSef, Yaser A., Klaib, Sami, Abu-Orabi, Sultan T

“…Straightforward synthetic methodologies for the preparation of N-(4-R-phenyl)-N'-(4-nitrophenyl)-oxamate Zincate(II)complexes are discussed. The molecular…”
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Rearrangement of Diferrocenyl 3,4-Thiophene Dicarboxylate by Ghazzy, Asma, Taher, Deeb, Korb, Marcus, Al Khalyfeh, Khaled, Helal, Wissam, Amarne, Hazem, Rüffer, Tobias, Ishtaiwi, Zakariyya, Lang, Heinrich

“…Treatment of 3,4-(ClC(O))2-cC4H2S (1) with [FcCH2OLi] (2-Li) (Fc = Fe(η5-C5H5)(η5-C5H4)) in a 1:2 ratio gave 3,4-(FcCH2OC(O))2-cC4H2S (3). Compound 3…”
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Synthesis and characterization of 1,4-chalcogenesters bearing 5-membered heterocycles by Al Khalyfeh, Khaled, Taher, Deeb, Helal, Wissam, Korb, Marcus, Hamadneh, Imad, Al-Dujaili, Ammar, Imraish, Amer, Hammad, Hana M, Al-As’ad, Randa M, Abu-Orabi, Sultan T, Hildebrandt, Alexander, Lang, Heinrich

“…Treatment of 1,4-(SeSiMe 3 ) 2 -C 6 H 4 ( 1 ) with two equiv of ClC(O)R ( 2 ) ( a , R = 2- c C 4 H 3 O; b , R = 2- c C 4 H 3 S; c , R = 3- c C 4 H 3 S)…”
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Double Hybrid Density Functionals for the Electronic Excitation Energies of Linear Cyanines by Helal, Wissam

“…The lowest bright electronic excitations of seven model linear cyanines (CN3–CN15) using 28 double-hybrid (DH) density functionals are benchmarked against…”
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Aryl ferrocenylmethylesters: Synthesis, solid-state structure and electrochemical investigations by Ghazzy, Asma, Taher, Deeb, Helal, Wissam, Korb, Marcus, Khalyfeh, Khaled, Awwadi, Firas F., Al-Shewiki, Rasha K., Weheabby, Saddam, Al-Said, Naim, Abu-Orabi, Sultan T., Lang, Heinrich

“…The synthesis of Fe(η5-C5H4CH2OC(O)R)2, 1,2-/1,3-/1,4-(FcCH2O)2-C6H4 and 1,3,5-(FcCH2O)3-C6H3 is discussed. The solid state structures of five compounds are…”
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Excited State Structural Changes of 10-Cyano-9-tert-butyl-anthracene (CTBA) in Polymer Matrices by Yousef, Yaser A., Al-Hassan, Khader A., Helal, Wissam F.

“…Two main deactivation processes are suggested to be present in the electronic excited state of 10-cayano-9-tert-butyl-anthracene (CTBA): one leading to the…”
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Effect of thermal fluctuations on the electronic excitation energies of linear polyenes: A combined molecular dynamics and TD‐DFT study by Helal, Wissam

“…In the present study, thermally averaged electronic excitation energies (the so‐called dynamic approach) are quantitatively assessed for a model molecular…”
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Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study by Alkhatib, Qabas, Helal, Wissam, Marashdeh, Ali

“…The vertical excitation energies of 13 BODIPY based dye sensitizers are benchmarked by means of TD-DFT, using 36 functionals from different DFT rungs. Most…”
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Can time-dependent double hybrid density functionals accurately predict electronic excitation energies of BODIPY compounds? by Helal, Wissam, Alkhatib, Qabas, Gharaibeh, Mohammed

“…[Display omitted] •Benchmark BODIPYs vertical excitation energies using TD-DFT and 36 functionals.•DSD-BLYP and DSD-PBEP86 double hybrids are accurate for…”
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Electronic spectrum of boron dichloride. theoretical study of vibronic levels of the ground and first excited states by Gharaibeh, Mohammed, Al-Shami, Bayenah, Helal, Wissam

“…•Electronic transition between the two renner-teller components of a 2Π state.•PESs of the ground and excited states calculated using high-level ab-initio…”
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Tuning the photophysical properties of BODIPY dyes used in DSSCs as predicted by double‐hybrid TD‐DFT: The role of the methyl substituents by Helal, Wissam, Marashdeh, Ali, Alkhatib, Qabas, Qashmar, Hana, Gharaibeh, Mohammed, Afaneh, Akef T.

“…A series of 16 BODIPY dye for DSSC applications are designed with the aim of obtaining a controlled red‐shift of their absorption band maxima. The design is…”
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Beryllium Dimer: A Bond Based on Non-Dynamical Correlation by El Khatib, Muammar, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Helal, Wissam, Leininger, Thierry, Tenti, Lorenzo, Angeli, Celestino

“…The bond nature in beryllium dimer has been theoretically investigated using high-level ab initio methods. A series of ANO basis sets of increasing quality,…”
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Synthesis, structure and density functional theory calculations of a novel photoluminescent trisarylborane–bismuth(III) complex by Amarne, Hazem, Helal, Wissam, Wang, Suning

“…A novel trisarylborane–Bi(III) complex, tris(4‐(dimesitylboryl)phenyl)bismuthine [Bi(PhBMes2)3], in which (Ph = phenyl, and Mes = mesityl), was synthesized via…”
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Crystal structure, Hirshfeld surface analysis and contact enrichment ratios of 5,5-dimethyl-2-(2,4,6-tris(trifluoromethyl)phenyl)-1,3,2-dioxaborinane by Amarne, Hazem, Helal, Wissam, Taher, Deeb, Korb, Marcus, Al-Hunaiti, Afnan

“…The title compound C 14 H 12 BF 9 O 2 (1) was obtained as the sole product during a failed attempt to make a new organoboron compound. Characterization of the…”
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Design and synthesis of acyclic bis-triazole ligands: Complexation with metal ions, DFT calculations, and biological activity by Al-Qaraleh, Mousa E., Al-Zereini, Wael A., Al-Mustafa, Ahmed, Helal, Wissam, Habashneh, Almeqdad Y., Mizyed, Shehadeh A., Ashram, Muhammad

“…•Bis-triazole ligands with ester end groups were designed and synthesized in good yield.•Bis-triazole ligands show highy selectivity and stability toward…”
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A FCI benchmark on beryllium dimer: The lowest singlet and triplet states by Helal, Wissam, Evangelisti, Stefano, Leininger, Thierry, Monari, Antonio

“…[Display omitted] •Benchmark Full CI calculations of the lowest two states of Be2 molecule.•Comparison with experimental results show very close agreement.•The…”
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Synthesis, chemical and physical properties of lanthanide(III) (Nd, Gd, Tb) complexes derived from (E)-ethyl 4-(2-hydroxybenzylideneamino)benzoate by Abu-Yamin, Abdel-Aziz, Taher, Deeb, Korb, Marcus, Al Khalyfeh, Khaled, Ishtaiwi, Zakariyya, Juwhari, Hassan K., Helal, Wissam, Amarne, Hazem, Mahmood, Sami, Loloee, Reza, YouSef, Yaser A., Ghazzy, Asma, Lang, Heinrich

“…A straightforward synthetic methodology for the preparation of lanthanide(III) complexes is described. The molecular solid state structures, intermolecular…”
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Luminescent materials based on N-(3-nitrophenyl)-N'-(4-R-C6H4)oxamato zincate(II) complexes by Ishtaiwi, Zakariyya, Taher, Deeb, Korb, Marcus, Helal, Wissam, Juwhari, Hassan K., Al-Hunaiti, Afnan, Amarne, Hazem, Assaf, Khaleel, Alrawashdeh, Lubna, Amer, Mohammad W, Yousef, Yaser A, Lang, Heinrich

“…A series of N-(3-NO2C6H4)-N'-(4-R-C6H4)oxamato zincate(II) complexes (3a, R = OMe; 3b, R = Me; 3c, R=H; 3d, R=F; 3e, R = Cl; 3f, R = Br; 3 g, R = NO2) was…”
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