The purpose of this study is to confirm the impact of polar functional groups on inter and intra-molecular hydrogen bonding in haloperidol (HP) and droperidol (DP) and, hence, their effects on dissolution using a new approach. To confirm our theory, a new molecule: deshydroxy-haloperidol (DHP) was designed and its synthesis was requested from a contract laboratory. The molecule was then studied...

Ab initio and density functional theory (DFT) calculations on some model systems are presented to assess the extent to which intermolecular hydrogen bonding can affect the planarity of amide groups. Formamide and urea are examined as archetypes of planar and non-planar amides, respectively. DFT optimisations suggest that appropriately disposed hydrogen-bond donor or acceptor molecules can induc...

Ab initio and density functional theory (DFT) calculations on some model systems are presented to assess the extent to which intermolecular hydrogen bonding can affect the planarity of amide groups. Formamide and urea are examined as archetypes of planar and non-planar amides, respectively. DFT optimisations suggest that appropriately disposed hydrogen-bond donor or acceptor molecules can induc...

From a saturated C6H6 solution of racemic 4-(tetrahydro-4H-thiopyran-1-oxide-4-ylidene)-cyclohexanone oxime [1(1-R/1-S)] the co-crystal is crystallized. Single crystal X-ray analysis showed that (1)4.C6H6 (P1 space group) in the solid-state consists of enantiomorphous, non-covalent polymer-like chains that contain, in an alternating fashion, the crystallographically independent enantiomers 1-R ...

Intermolecular features like hydrogen bonding and π-type interactions play pivotal roles in stabilizing molecular structures in ionic liquids with planar rings and hydrogen-bond donors and acceptors. However, the delicate interplay among these interactions is complicated and depends on specific ion types. In this work, ab initio molecular dynamics simulations were performed to reveal competitiv...

Fluid interfaces provide an advanced platform for directed self-assembly of organic composites and formation supramolecular polymers (SPs). Intermolecular interactions govern the polymerization processes, with hydrogen bonding (H-bonding) as a key interaction in chemistry biology. Two purposefully designed supra-amphiphiles assessing role H-bonding were their (SP) at air/water interface was com...

Hydrophobicity and oleophobicity are highly desirable properties for materials that are used in a wide range of applications. In this context, poly(tetrafluoroethylene) (teflon) is considered to be the “benchmark” low-surfacefree-energy material as it combines water repellence with other desirable properties. Unfortunately, the use of teflon comes with certain disadvantages, such as those resul...

A water soluble perylene diimide molecule has been fabricated into nanofibers via a pH triggered hydrogelation route. The one-dimensional self-assembly is dominated by the intermolecular π-π stacking interactions in concert with the hydrogen bonding between the carboxylic acid side chains. The anisotropic electronic and optical properties observed for the nanofibers are consistent with the one-...

The title compound, C(17)H(15)NO(4), derived from L-tyrosine, crystallizes with three independent molecules which differ in the conformation of the asymmetric unit: the N-C-C-C(ipso) torsion angles are -71.7 (5), -63.6 (6) and -52.5 (5) degrees, respectively. Deformations in the phenol ring hydroxy O-C-C angles of 116.5 (4)/123.9 (4), 121.7 (5)/118.1 (4) and 122.4 (5)/118.6 (5) degrees, respect...

Dielectric properties of the hydrogen-bonded material, 5-bromo-9-hydroxyphenalenone (C(13)H(7)O(2)Br; BrHPLN), are investigated theoretically by means of electronic structure calculations and Monte Carlo simulations. The density functional calculations of BrHPLN crystals have revealed that the polarization per one molecule can be about 1.7 times larger than that of the isolated monomer. It is a...