In the current study we relate the contents of the journal of “Structural Chemistry” for the calendar year 2006 to thermochemistry. Each paper is briefly summarized and supplemented by a comment which explicitly interrelates the content of the study to chemical energetics.

Interplay of thermochemistry and Structural Chemistry , the journal (volume 17, 2006) and the discipline

Synthesis, NMR characterization, X-ray structural analysis and theoretical calculations of amide and ester derivatives of the coumarin scaffold

In the crystal of triclinic symmetry the title compound contains four independent molecules, which differ in the conformation of the aliphatic carbon chain (T, G+and G−) and in the helicity (M or P) of the N-(1,8-naphthaloyl)-2-aminobenzoate (NAB) unit. Quantum chemical MP2 calculations showed that isolated molecules favor helicity of NAB bichromophores most likely due to attractive interactions between local dipoles formed along carbonyl bonds, such that the helical arrangement of O=C–C–C–N–C=O fragments is stabilized by intramolecular interactions between terminal anti-parallel local carbonyl dipoles. In the crystal structure, columnar stacking of the anti-parallel 1,8-naphalimide rings is observed. In a column the neighboring NAB units display opposite helicity.

Local dipole interactions induce helicity of (S)-2-butyl-N-(1,8-naphthaloyl)-2-aminobenzoate molecules containing 1,8-naphthalimide rings utilized as a column building blocks: X-ray and quantum mechanical studies

Comparative study of the 3-phenylcoumarin scaffold: Synthesis, X-ray structural analysis and semiempirical calculations of a selected series of compounds

Quick on the uptake: Following its identification during a targeted search, the intriguing crystal structure of 3,3′,4,4′-tetra(trimethylsilylethynyl)biphenyl was investigated. Simple removal of the included solvent provides an organic crystal with an open microporous structure that has a striking similarity to that of zeolite A (see picture). Reversible adsorption of nitrogen and hydrogen gases at 77 K confirms that the microporosity is permanent.

/pdf/nitrogen-and-hydrogen-adsorption-by-an-organic-microporous-3w6wqmou9n.pdf

Nitrogen and Hydrogen Adsorption by an Organic Microporous Crystal

The compound 6-hydroxy-4-methyl-5,7-dinitrocoumarin (2) was synthesized with high yield by the nitration of compound 1. Its molecular structure was determined using X-ray diffractometry and compared with the structure obtained from semiempirical, HF, and B3LYP methods. B3LYP calculations offer the best conformity with X-ray diffractometry for bond lengths and bond angles, whereas AM1 results are significantly close to them and provide the best superimposition with the entire 3D crystal structure.

3D comparative structural study of 6-hydroxy-4-methyl-5,7-dinitrocoumarin using experimental and theoretical approaches

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3D comparative structural study of 6-hydroxy-4-methyl-5,7-dinitrocoumarin using experimental and theoretical approaches