Journal ArticleDOI
Ab initio studies of the conformations of methylamine and ethylenediamine: interaction forces affecting the structural stability
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The structure and conformational energies of methylamine and ethylenediamine have been studied extensively with ab initio molecular orbital theory as mentioned in this paper, and the major factor determining the conformational stabilities of the multiminima is found to be the stereoelectronic effect.Abstract:
The structures and conformational energies of methylamine and ethylenediamine have been studied extensively with ab initio molecular orbital theory. For methylamine, there are good linear relationships among the C-N bond length, cosine of the H-C-N-H dihedral angle, and conformational energy. For ethylenediamine which has numerous multiminima, we studied the stereoelectronic effect, steric effect, intramolecular hydrogen bonding, repulsion between hydrogens, and repulsion between lone-pair electrons. The major factor determining the conformational stabilities of the multiminima is found to be the stereoelectronic effect. The partial hydrogen bonding, though weak, contributes to the structural stability so that two isoenergetic gauche conformers become the lowest energy structuresread more
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pKa calculations of aliphatic amines, diamines, and aminoamides via density functional theory with a Poisson-Boltzmann continuum solvent model.
TL;DR: This article couple density functional theory (B3LYP) with a Poisson-Boltzmann continuum solvent model to calculate the aqueous pKa of aliphatic amines, diamines, and aminoamides, which are building blocks for several classes of dendrimers.
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Intramolecular Hydrogen Bonding, Gauche Interactions, and Thermodynamic Functions of 1,2-Ethanediamine, 1,2-Ethanediol, and 2-Aminoethanol: A Global Conformational Analysis
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N-Protonation vs O-Protonation in Strained Amides: Ab Initio Study
Seung Joo Cho,Chunzhi Cui,Jin Yong Lee,Jong Keun Park,Seung Bum Suh,Jaiwook Park,Byeang Hyean Kim,Kwang S. Kim +7 more
TL;DR: In this article, the electron correlation effect was used to determine the protonation sites of strained amides, since it contributes to stabilize N-protonation somewhat more than O-proptonation.
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Linker-Mediated Self-Assembly Dynamics of Charged Nanoparticles
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New chelating ligands for Co(III)-based peptide-cleaving catalysts selective for pathogenic proteins of amyloidoses
TL;DR: The present results reveal that effective catalytic drugs for amyloidoses may be obtained by using Co(III) complexes of various chelating ligands.