DFT Study and NBO Analysis of Conformation Properties of 2,5,5-Trimethyl-1,3,2-Dioxaphosphinane 2-Selenide and Their Dithia and Diselena Analogous [PDF]
Journal of Sciences, Islamic Republic of Iran, 2020 The hybrid density functional theory (B3LYP) and ab initio molecular orbital (HF) based methods and Natural Bond Orbital (NBO) interpretation were used to analyze the conformational behaviors of 2,5,5-trimethyl-1,3,2-dioxaphosphinane 2-selenide (compound
Nasrin Masnabadi
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Folia Medica Indonesiana, 2021 The interaction of mother and infant is a fundamental basis for the development of the infant. It can also determine the success of the baby in the future. About 4 out of 10 infants experience problems interacting with their parents.
Siti Wahyu Windarti, Ahmad Suryawan
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Synthesis, crystal structure, Hirshfeld surface analysis, DFT and NBO study of ethyl 1-(4-fluorophenyl)-4-[(4-fluorophenyl)amino]-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate [PDF]
Acta Crystallographica Section E: Crystallographic Communications, 2023 The title compound, C32H28F2N2O2, a highly functionalized tetrahydropyridine, was synthesized by a one-pot multi-component reaction of 4-fluoroaniline, ethyl acetoacetate and benzaldehyde at room temperature using sodium lauryl sulfate as a catalyst. The
Ravi Bansal +2 more
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Normobaric Hyperoxia Therapy in Treating Stroke [PDF]
Clinical Interventions in AgingYanli Duan,1,* Xiangyu Li,2,* Song Han,1 Jingwei Guan,1 Zhiying Chen,3 Weili Li,4 Ran Meng,5 Jiayue Ding1 1Department of Neurology, Tianjin Medical University General Hospital, Tianjin, People’s Republic of China; 2Department of Neurology,
Duan Y +7 more
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Diorganotin(IV) complexes with hydroxamic acids derivatives of some histone deacetylases inhibitors [PDF]
Journal of the Serbian Chemical Society, 2023 Organotin(IV) compounds show great potential as antitumor metallodrugs with lower toxicity and higher antiproliferative activity. Histone deacetylases (HDAC) inhibitors are characterised by high bioavailability and low toxicity. In this research, the two
Nikolić Danijela N. +5 more
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Synthesis, spectroscopic characterization, and DFT analysis of dichlorido(η6-p-cymene)ruthenium(II) complexes with isonicotinate-polyethylene glycol ester ligands [PDF]
Journal of the Serbian Chemical Society, 2023 Ruthenium complexes have gained significant attention due to the ruthenium similarity to iron, lower toxicity, and higher anticancer effectiveness than other compounds.
Eichhorn Thomas +3 more
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Dependence of kHz QPO Properties on Normal-Branch Oscillation Phase in Scorpius X-1 [PDF]
, 2001 We analysed RXTE data of Sco X-1 which show kHz quasi-periodic oscillations (QPOs) and the $\sim$6--8 Hz normal-branch oscillation (NBO) simultaneously.
Alpar M. A. +4 more
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Quantum Chemical Investigations on C14C10-Branched-Chain Glucoside Isomers Towards Understanding Self-Assembly [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2020 Density Functional Theory (DFT) calculations have been carried out using a Polarizable Continuum Model (PCM) in an attempt to investigate the electro-molecular properties of branched-chain glucoside (C14C10-D-glucoside) isomers. The results showed that α
Imene Bayach +3 more
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An Experimental and Theoretical Study on Bicyclo-3,4-Dihydropyrimidinone Derivative: Synthesis and DFT Calculation [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2020 We report here an efficient and green method for fused Biginelli condensation reaction of aldehydes, cyclopentanone, and urea catalyzed by nano ZrO2-SO3H under solvent-free conditions.
Noshin Seif +3 more
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New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry [PDF]
Journal of the Serbian Chemical Society, 2022 Only one (trans(O5)-Na[Rh(ED3AP)]∙3H2O) of possible two isomers was synthesized and characterized by single crystal X-ray analysis, IR and UV–Vis spectroscopy.
Radovanović Marko D. +4 more
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