Results 11 to 20 of about 9,469,736 (295)
Mutual Relations between Substituent Effect, Hydrogen Bonding, and Aromaticity in Adenine-Uracil and Adenine-Adenine Base Pairs [PDF]
Molecules, 2020 The electronic structure of substituted molecules is governed, to a significant extent, by the substituent effect (SE). In this paper, SEs in selected nucleic acid base pairs (Watson-Crick, Hoogsteen, adenine-adenine) are analyzed, with special emphasis ...
Paweł A. Wieczorkiewicz +2 more
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Vibronic Effects Analysis of the Substituent Effect on the Spectral Properties of the EMI and CPL of Three [7]Helicene Derivatives [PDF]
MoleculesThe substituent effect has a significant influence on the optical properties of spectral shape, width, and wavelength, and the intensities of the maximum peaks of emission (EMI) and circularly polarized luminescence (CPL).
Qiushuang Xu, Meishan Wang, Yanli Liu
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Quantifying Through-Space Substituent Effects [PDF]
Angewandte Chemie - International Edition, 2020 AbstractThe description of substituents as electron donating or withdrawing leads to a perceived dominance of through‐bond influences. The situation is compounded by the challenge of separating through‐bond and through‐space contributions. Here, we probe the experimental significance of through‐space substituent effects in molecular interactions and ...
Scott L Cockroft +2 more
exaly +5 more sources
The substituent effect on benzene dications [PDF]
Phys. Chem. Chem. Phys., 2014 It was shown that the substituent effect in the dicationic benzene ring, which is a 4 n π-electron system, can be numerically quantified and then further interpreted.
Palusiak, Marcin +3 more
openaire +6 more sources
Molecules, 2021 Variously substituted N-heterocyclic compounds are widespread across bio- and medicinal chemistry. The work aims to computationally evaluate the influence of the type of N-heterocyclic compound and the substitution position on the properties of three ...
Paweł A. Wieczorkiewicz +2 more
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Al-Kitab Journal for Pure Sciences, 2023 Alkaline hydrolysis rates coefficients for the series of methyl 3-(7-substituted-1-naphthyl) propynoate was calculated in 70%v/v dimethylsulphoxide-water at various temperatures (25,30,40, and 50̊ C).
Khalaf D. F. Ghadir +3 more
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Towards Universal Substituent Constants: Relating QTAIM Functional Group Descriptors to Substituent Effect Proxies [PDF]
, 2023 Substituents modulate reactions, but are commonly described using proxies to their true properties. Substituent descriptors from the Quantum Theory of Atoms in Molecules are related here to these proxies, which have historically had chemically intuitable
Kevin, Lefrancois-Gagnon +1 more
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Molecules, 2022 The application of DFT computational method (B3LYP/6-311++G(d,p)) to mono- and poly(CF3)substituted naphthalene derivatives helps to study changes in the electronic properties of these compounds under the influence of 11 substituents (-Br, -CF3, -CH3 ...
Adam Sokół +3 more
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Substituent and Solvent Effect Studies of N-Alkenylnitrone 4π-Electrocyclizations [PDF]
, 2022 The roles of substituent and solvent effects in promoting the 4π-electrocyclization of N-alkenylnitrones to give azetidine nitrones have been investigated by experimental examination of relative rates, activation energies, and linear free energy ...
Laura, Alonso +5 more
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Molecules, 2023 Development of organic fluorophore is an important theme. Especially, the fluorophores with longer fluorescence peaks are useful to biological probes. One of the methods to change the fluorescence peak is the introduction of substituents.
Shoji Matsumoto +2 more
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