Extended motifs from water and chemical functional groups in organic molecular crystals
نویسندگان
چکیده
The probability of organic compounds crystallising as hydrates increases with increasing number of polar chemical groups in the molecule. The extended patterns of H-bonding involving chemical groups and water molecules have been studied and classified. The most frequent ring, chain, tape and layer patterns displayed between the water molecules alone in organic molecular crystals are also predominant patterns in the larger H-bond network when other donor/acceptors are included.
منابع مشابه
Prediction of the pharmaceutical solubility in water and organic solvents via different soft computing models
Solubility data of solid in aqueous and different organic solvents are very important physicochemical properties considered in the design of the industrial processes and the theoretical studies. In this study, experimental solubility data of 666 pharmaceutical compounds in water and 712 pharmaceutical compounds in organic solvents were collected from different sources. Three different artificia...
متن کاملAmphiphillic organic crystals.
The amphiphillic character, that is, the capacity to simultaneously attract and repel water, has been traditionally reserved to organic molecules such as phospholipids and surfactants, containing both hydrophilic and hydrophobic groups within the same molecule. However, this general concept can be extended to artificial structures such as micrometer-sized particles, the so-called Janus particle...
متن کاملFunctional motifs in Escherichia coli NC101
Escherichia coli (E. coli) bacteria can damage DNA of the gut lining cells and may encourage the development of colon cancer according to recent reports. Genetic switches are specific sequence motifs and many of them are drug targets. It is interesting to know motifs and their location in sequences. At the present study, Gibbs sampler algorithm was used in order to predict and find functional m...
متن کاملInvestigating Stability and Solubility Properties of Cyclophosphamide-Functionalized (8,0) and (4,4) CNT Complexes in Water: Computational Studies
Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...
متن کاملHexagonal ice stability and growth in the presence of glyoxal and secondary organic aerosols.
The presence of ice dominates the microphysics of formation of high altitude cirrus and polar stratospheric clouds, as well as the maturity of thunderstorms. We report on the hexagonal (1h) ice stability and growth in binary as well as multi-compound aerosols in atmospherically relevant conformations. The ubiquitous atmospheric trace gas glyoxal along with secondary organic aerosol (SOA) also i...
متن کامل