Role of weak C-H...O and strong N-H...O intermolecular interactions on the high-symmetry molecular packing of trans-cyclohexane-1,4-dicarboxamide.

An unpredicted fourfold screw N-H...

A combined crystallographic, thermal, Raman and computational study on polymorphism and phase transition in 1-(4-hexyloxy-3-hydroxyphenyl)ethanone.

The crystal structure of the triclinic polymorph of 1-(4-hexyloxy-3-hydroxyphenyl)ethanone, CHO, differs markedly from that of the orthorhombic polymorph [Manzano et al. (2015). Acta Cryst.

Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-trifluoro-2,4,6-triiodobenzene.

After reporting the structure of a new polymorph of 1,3,5-trifluoro-2,4,6-triiodobenzene (denoted BzF3I3), CFI, (I), which crystallized in the space group P2/c, we perform a comparative analysis with the already reported P2/n polymorph, (II) [Reddy et al. (2006). Chem.

Understanding the conformational changes and molecular structure of furoyl thioureas upon substitution.

1-Acyl thioureas [RC(O)NHC(S)NRR] are shown to display conformational flexibility depending on the degree of substitution at the nitrogen atom. The conformational landscape and structural features for two closely related thioureas having R=2-furoyl have been studied. The un-substituted 2-furoyl thiourea (I) and its dimethyl analogue, i.

On the roles of close shell interactions in the structure of acyl-substituted hydrazones: An experimental and theoretical approach.

The 2-(phenyl-hydrazono)-succinic acid dimethyl ester compound was synthesized by reacting phenylhydrazine with dimethylacetylene dicarboxylate at room temperature and characterized by elemental analysis, infrared, Raman, (1)H and (13)C NMR spectroscopies and mass spectrometry. Its solid state structure was determined by X-ray diffraction methods. The X-ray structure determination corroborates that the molecule is present in the crystal as the hydrazone tautomer, probably favored by a strong intramolecular N-H···O=C hydrogen bond occurring between the carbonyl (-C=O) and the hydrazone -C=N-NH- groups.

Intra- and intermolecular hydrogen bonding and conformation in 1-acyl thioureas: an experimental and theoretical approach on 1-(2-chlorobenzoyl)thiourea.

The vibrational analysis (FT-IR and FT-Raman) for the new 1-(2-chlorobenzoyl)thiourea species suggests that strong intramolecular interactions affect the conformational properties. The X-ray structure determination corroborates that an intramolecular N-H⋯OC hydrogen bond occurs between the carbonyl (-CO) and thioamide (-NH2) groups. Moreover, periodic system electron density and topological analysis have been applied to characterize the intermolecular interactions in the crystal.

Electronic properties and dissociative photoionization of thiocyanates. Part II. Valence and shallow-core (sulfur and chlorine 2p) regions of chloromethyl thiocyanate, CH2ClSCN.

A combination of photoelectron spectroscopy and synchrotron based photoelectron photoion coincidence (PEPICO) spectra has been applied to investigate the electronic structure and the dissociative ionization of the CH(2)ClSCN molecule in the valence region. The PES is assigned with the electronic structure calculations at the outer-valence Green's function and symmetry adapted cluster/configuration interaction (SAC-CI) levels offer an explanation of our experimental results. Upon vacuum ultraviolet irradiation the low-lying radical cation, located at 10.

Conformational preference of chlorothioformate species: molecular structure of ethyl chlorothioformate, ClC(O)SCH2CH3, in the solid phase and NBO analysis.

The molecular structure of ethyl chlorothioformate, ClC(O)SCH(2)CH(3), has been investigated in the solid phase by X-ray diffraction analysis at low temperature using a miniature zone-melting procedure and IR laser radiation. The crystalline solid consists exclusively of molecules with the synperiplanar conformation with respect to the C=O double bond and the S-C single bond, and gauche orientation of the ethyl group (syn-gauche). These results coincide with previous studies devoted to gas-phase conformational properties.

On the electron density topology and electrostatic properties of nitroanilines. A theoretical investigation on m-nitroaniline and 2-methyl-5-nitroaniline crystals.

On the basis of the AIM theory, intermolecular interactions have been characterized in the B3LYP/6-31G** periodic electron density of the title compounds. Although the set of bond paths identified in each system is not fully equivalent to its experimental counterpart, agreement is reasonable with regard to the nature and relative importance of the intermolecular interactions at play. Within the AIM partition scheme, the molecular dipole moment of the in-crystal molecule was determined for the title compounds and the two closely related crystals of 2-methyl-4-nitroaniline and p-nitroaniline.