Substituted adenine quartets: interplay between substituent effect, hydrogen bonding, and aromaticity
نویسندگان
چکیده
منابع مشابه
Relation between the substituent effect and aromaticity.
Molecular geometries of benzene and its 18 monosubstituted derivatives were optimized at B3LYP/6-311+G** level of theory. The changes of pi-electron delocalization of the benzene fragment were estimated by use of aromatic stabilization energies (ASE) based on different homodesmotic reaction schemes, geometry-based HOMA model, magnetism-based NICS, NICS(1), NICS(1)zz, and an electronic delocaliz...
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The interplay between aromaticity and hydrogen bonding in 1,3-dihydroxyaryl-2-aldehydes is investigated by means of quantum-chemical calculations. The position of the extra ring formed by substituents interacting through the hydrogen bond (HB) is found to influence both the strength of the HB and the local aromaticity of the polycyclic aromatic hydrocarbon (PAH) skeleton. The HBs are stronger a...
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متن کاملIntramolecular hydrogen bonding in flavin adenine dinucleotide.
Data obtained by means of proton magnetic resonance spectroscopy indicate that specific association of FMN occurs with AMP in aqueous solution, because much weaker interaction is observed with FMN of either GMP or CMP. A comparison of FAD with a 1:1 mixture of FMN and AMP suggests that the flavin is involved in an intramolecular hydrogen bonding with the adenine moiety of FAD. The temperature d...
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ژورنال
عنوان ژورنال: RSC Advances
سال: 2020
ISSN: 2046-2069
DOI: 10.1039/d0ra04585c