Molecular and crystal structures of (S,S)-[o-(α-dimethylaminoethyl)phenyl]phenylarylcarbinols

Influence of Deuteration and Fluorination on the Supramolecular Architecture of Pyridine N‐Oxide Crystals

“…[32] An alternative approach for the determination of all molecules belonging to the first coordination sphere of the basic molecule was found in the Mercury program [33] (version 2.4) using the "Molecular Shell calculation" option. [32] An alternative approach for the determination of all molecules belonging to the first coordination sphere of the basic molecule was found in the Mercury program [33] (version 2.4) using the "Molecular Shell calculation" option.…”

Columnar supramolecular architecture of crystals of 2-(4-Iodophenyl)-1,10-phenanthroline derived from values of intermolecular interaction energy

“…It was demonstrated that lengths of the X-H bonds obtained from X-ray diffraction data are systematically shorter as compared to the real values. 28 30 In order to calculate the energy of interaction between molecules in each dimer formed by the basic molecule, the positions of all atoms were taken from X-ray diffraction data and positions of the hydrogen atoms were normalized as mentioned above. 31 Energy of the interaction between molecules in each dimer was obtained by single point calculations using MP2/6-311G(d,p) method as difference between energy of a dimer and energy of monomers and it has been corrected for basis set superposition error using Boys-Bernardi counterpoise procedure.…”

Effect of intramolecular interactions on circular dichroism of ortho‐substituted 1‐phenethylamines

“…According to the crystallographic study the hydrogen atom of HO-group is located between oxygen and nitrogen. 9 The CD spectra of all synthesized ortho-substituted N, N-dimethyl-(S)-1-phenethylamines (1a -d, 6a -b), aminoalcohols (2a -h), aminoketone (3), and their methoiodides were measured in the 350-200 nm region in ethanol (in isooctane and in some cases in dioxane). When interpreting the obtained CD spectra we paid attention to the sign and value of the short-wave Cotton effect below 250 nm, as the long-wave CE in the 1 L b aromatic band region is not informative due to its rather small value (sometimes it lies near the zero axis), vibronic character, and unpredictable changes.…”

“…2), 7 -9 in which substituents at the carbinol center screw in a definite direction and the orientation of these rings is fixed rather rigidly by the intramolecular hydrogen bond and some other intramolecular nonbonded contacts of 1>4 type. 9 A propeller represents a chiral structure, so we may regard the triarylcarbinol moiety in our compounds as inherently a dissymmetric chromophore. CD data of such ''propeller'' structures are very scarce and we have no examples to compare them with.…”