Results 1 to 10 of about 7,476,383 (306)

Electronic structures and spectra of conducting anthracene derivatives [PDF]

Journal of the Serbian Chemical Society, 2008
Theoretical studies on anthracene and a series of its derivatives were performed using the AM1 method and DFT. Based on B3LYP/6-31G(d) optimized geometries, the electronic, IR and NMR spectra of anthracene oligomers were calculated using the Indo/Cis ...
Wang Zhongfa, Wu Shi
doaj   +3 more sources

Assessment of Tissue Specific Distribution and Seasonal Variation of Alkaloids in Alstonia scholaris

Metabolites, 2022
Alstonia scholaris is a well-known source of alkaloids and widely recognized for therapeutic purposes to treat the ailments in human and livestock. However, the composition and production of alkaloids vary due to tissue specific metabolism and seasonal ...
Rohit Mahar, Nagarajan Manivel, Sanjeev Kanojiya, Dipak K. Mishra, Sanjeev K. Shukla   +4 more
doaj   +1 more source

Qualitative Heterogeneous Signal Drop on Chemical Shift (CS) MR Imaging: Correlative Quantitative Analysis between CS Signal Intensity Index and Contrast Washout Parameters Using T1-Weighted Sequences

Tomography, 2021
The aim of this study was to calculate MRI quantitative parameters extracted from chemical-shift (CS) and dynamic contrast-enhanced (DCE) T1-weighted (T1-WS) images of adrenal lesions (AL) with qualitative heterogeneous signal drop on CS T1-WS and ...
Arnaldo Stanzione, Francesco Verde, Roberta Galatola, Valeria Romeo, Raffaele Liuzzi, Pier Paolo Mainenti, Giovanni Aprea, Michele Klain, Elia Guadagno, Marialaura Del Basso De Caro, Simone Maurea   +10 more
doaj   +1 more source

Interaction of TX-100 and Antidepressant Imipramine Hydrochloride Drug Mixture: Surface Tension, ¹H NMR, and FT-IR Investigation

Gels, 2022
Interfacial interaction amongst the antidepressant drug-imipramine hydrochloride (IMP) and pharmaceutical excipient (triton X-100 (TX-100-nonionic surfactant)) mixed system of five various ratios in dissimilar media (H2O/50 mmol·kg−1 NaCl/250 mmol·kg−1 ...
Malik Abdul Rub, Naved Azum, Dileep Kumar, Abdullah M. Asiri   +3 more
doaj   +1 more source

A Comprehensive Computational NMR Analysis of Organic Polyarsenicals including the Marine Sponge-Derived Arsenicins A–D and Their Synthetic Analogs

Marine Drugs, 2023
The adamantane structure of arsenicin A and nor-adamantane structures of arsenicins B–D have gained attention as unique natural polyarsenicals, as well as hits showing promising anticancer activity.
Andrea Defant, Ines Mancini
doaj   +1 more source

¹H/¹³C chemical shift calculations for biaryls: DFT approaches to geometry optimization

Royal Society Open Science, 2021
Twelve common density functional methods and seven basis sets for geometry optimization were evaluated on the accuracy of 1H/13C NMR chemical shift calculations for biaryls. For these functionals, 1H shifts calculations for gas phase optimized geometries
Thien T. Nguyen
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Magnetic Aromaticity of Cycloporphyrin Nanorings

Chemistry, 2021
The ascertainment of magnetic aromaticity is not necessarily straightforward, especially for large and bent systems, such as the cycloporphyrin nanorings recently synthesized by the group of Anderson.
Alessandro Landi, Francesco Ferdinando Summa, Guglielmo Monaco   +2 more
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¹³C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study

Magnetochemistry, 2023
In this work we present a systematic, theoretical investigation of the 13C NMR chemical shifts for several mono-, di- and trisaccharides in the solid state.
Hadeel Moustafa, Flemming H. Larsen, Anders Ø. Madsen, Stephan P. A. Sauer   +3 more
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Estimation of Formation Enthalpy for Alkanes from 13C NMR Chemical Shifts

Chinese Journal of Magnetic Resonance, 2019
The quantitative relationship between the 13C NMR chemical shifts of alkanes and their formation enthalpy was studied. A new approach for calculating the formation enthalpy from the 13C NMR chemical shifts was proposed.
WU Ya-xin, CAO Chen-zhong, TENG Li-li
doaj   +1 more source

Exploitation of Baird Aromaticity and Clar’s Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons

Chemistry, 2021
Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic properties crucially depend on the bond topology in ways that are often highly non-intuitive.
Felix Plasser
doaj   +1 more source