Results 1 to 10 of about 7,731 (240)

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., Ristić Marija S., Zlatar Matija, Heinemann Frank W., Matović Zoran D.   +4 more
doaj   +1 more source

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
doaj   +1 more source

Normobaric Hyperoxia Therapy in Treating Stroke [PDF]

Clinical Interventions in Aging
Yanli 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, Li X, Han S, Guan J, Chen Z, Li W, Meng R, Ding J   +7 more
doaj   +2 more sources

Effectiveness of The Newborn Behavioral Observation (NBO) System in Improving Mother and Infant Interaction

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
doaj   +1 more source

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., Genčić Marija S., Aksić Jelena M., Radulović Niko S., Dimić Dušan S., Kaluđerović Goran N.   +5 more
doaj   +1 more source

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, Dimić Dušan, Marković Zoran, Kaluđerović Goran N.   +3 more
doaj   +1 more source

DFT study and NBO analysis of solvation/substituent effects of 3-phenylbenzo[d]thiazole-2(3H)-imine derivatives [PDF]

Journal of the Serbian Chemical Society, 2020
In this work, to determine natural bond orbital (NBO) analysis, solvation and substituent effects for electron-releasing substituents (CH3, OH) and electron-withdrawing derivatives (Cl, NO2, CF3) in para positions on the molecular structure of the ...
Miar Marzieh, Shiroudi Abolfazl, Pourshamsian Khalil, Oliaey Ahmad Reza, Hatamjafari Farhad   +4 more
doaj   +1 more source

Investigation of Chemical Properties in Fullerene Derivatives of Atenolol Drug: A DFT Study [PDF]

International Journal of New Chemistry, 2015
In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method was used.
Nastaran Maddah Zadeh Darini, Roya Ahmadi   +1 more
doaj   +1 more source

QSAR Relationships The Changes in the Ratio of Electrons to the Natural Charge of Atoms in the Complexes of Glycine and Alanine Amino Acids with Intermediates [PDF]

International Journal of New Chemistry, 2017
In this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed.
Hamideh Shahzad
doaj   +1 more source

Biological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2020
Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6-311G (d, p) basis set.
Anoop Kumar Pandey, Vijay Narayan Mishra, Vijay Singh   +2 more
doaj   +1 more source