WebDec 4, 2024 · A cocrystal between a new coformer with two primary amide groups, 2,2′-((1,4-phenylenebis(methylene))-bis((pyridin-2-ylmethyl)azanediyl))diacetamide (2-BPXG), and theophylline (THP) was selected as a model system to (a) demonstrate the presence of a rare amide–pseudo amide hydrogen bonding synthon in it and identify further the … WebJan 7, 2011 · DFT calculations demonstrate that the spin state of the iron(II) atom in {[FeH(3)L(1)][FeL(1)]}(2+) changes from high spin to low spin as the iron(II)-iron(III) distance decreases. This is supported by experimental results and is a result of hydrogen bonding interactions which cause a significant compression of the M(II)-N(pyrazole) bond distances.

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WebTools. In organic chemistry, neighbouring group participation ( NGP, also known as anchimeric assistance) has been defined by the International Union of Pure and Applied Chemistry (IUPAC) as the interaction of a reaction centre with a lone pair of electrons in an atom or the electrons present in a pi bond contained within the parent molecule ... WebFeb 1, 2016 · Pseudo-H atoms are usually used in zinc blende slab calculations to passivate the dangling bonds of the bottom surface atoms. The pseudo-H atoms carry fractional charge to maintain charge... russell county schools phenix city al

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