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Fysicochemical analysis in organic chemistry --- fysicochemie --- Chemical bonds. Valence --- Physical organic chemistry --- Dipole moments --- Chimie organique physique --- 541.572 --- Chemistry, Physical organic --- Electric dipole moments --- Chemistry, Physical and theoretical --- Dielectrics --- Magnetic dipoles --- Matter --- Molecules --- Polarization (Electricity) --- Quadrupole moments --- Quadrupoles --- Chemistry, Organic --- Secondary bonds. Dipole forces. Van der Waals' forces --- Constitution --- Dipole moments. --- Physical organic chemistry. --- Cotton-Mouton effect --- Intermolecular interactions --- Kerr effect --- Structure determination --- Cotton-Mouton effect. --- Intermolecular interactions. --- Kerr effect. --- Structure determination. --- 541.572 Secondary bonds. Dipole forces. Van der Waals' forces --- Chemistry, physical organic

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Unravelling an intricate network of interatomic interactions and their relations to different behaviors of chemical compounds is key to the successful design of new materials for both existing and novel applications, from medicine to innovative concepts of molecular electronics and spintronics. X-ray crystallography has proven to be very helpful in addressing many important chemical problems in modern materials science and biosciences. Intertwined with computational techniques, it provides insights into the nature of chemical bonding and the physicochemical properties (including optical, magnetic, electrical, mechanical, and others) of crystalline materials, otherwise accessible by experimental techniques that are not so readily available to chemists. In addition to the advanced approaches in charge density analysis made possible by X-ray diffraction, the information collected over the years through this technique (which is easily mined from huge databases) has tremendous use in the design of new materials for medicine, gas storage, and separation applications as well as for electronic devices. This Special Issue contains two reviews and five articles that cover very different aspects of ‘composition–structure’ and ‘structure–property’ relations identified by X-ray diffraction and complementary techniques (from conventional IR and Raman spectroscopies to cutting-edge quantum chemical calculations) and their use in crystal engineering and materials science.

Research & information: general --- organofluorine compounds --- polymorphism --- QTAIM --- NCI --- quantum chemical calculations --- lattice energy --- intermolecular interactions --- F...F interactions --- boron cages --- dihydrogen bonds --- hirshfeld surface --- cambridge structural database --- crystal structures --- knowledge-based analysis --- structure-property relations --- supramolecular chemistry --- chalcogen bond --- halogen bond --- triiodide anion --- Raman spectroscopy --- thermal analysis --- thiazolo[2,3-b][1,3]thiazinium salts --- RNA structural motifs --- base-base interactions --- classification of base arrangement --- RNA crystallographic structures --- chiral thiophosphorylated thioureas --- chirality control --- nickel(II) complexes --- X-ray single crystal diffraction --- X-ray crystallography --- in situ crystallization --- Hirshfeld surface analyzes --- lattice energies --- packing motifs --- polymorph stability --- organofluorine compounds --- polymorphism --- QTAIM --- NCI --- quantum chemical calculations --- lattice energy --- intermolecular interactions --- F...F interactions --- boron cages --- dihydrogen bonds --- hirshfeld surface --- cambridge structural database --- crystal structures --- knowledge-based analysis --- structure-property relations --- supramolecular chemistry --- chalcogen bond --- halogen bond --- triiodide anion --- Raman spectroscopy --- thermal analysis --- thiazolo[2,3-b][1,3]thiazinium salts --- RNA structural motifs --- base-base interactions --- classification of base arrangement --- RNA crystallographic structures --- chiral thiophosphorylated thioureas --- chirality control --- nickel(II) complexes --- X-ray single crystal diffraction --- X-ray crystallography --- in situ crystallization --- Hirshfeld surface analyzes --- lattice energies --- packing motifs --- polymorph stability

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Lignans are a class of natural products found mainly in plants. They have a wide variety of structures and exhibit a range of potent biological activities. Lignans are also well-known components of a number of widely eaten foods and are frequently studied for their dietary impact. Owing to these factors, lignans have been extensively studied by scientists from a large number of disciplines. This collection of research and review articles describes topics ranging in scope from the recent isolation and structural elucidation of new lignans, strategies towards the chemical synthesis of lignans, assessment of their biological activities and potential for further therapeutic development. Research showing the impact of lignans in the food and agricultural industries is also presented.

taste-active compound --- heilaohu --- 9-norlignans --- antioxidant activity --- drug-like --- human health --- chemometrics --- lignan --- bitterness --- red-flowered Chinese magnolia vine --- antioxidant --- ruminant --- secoisolariciresinol diglucoside --- quantification --- intermolecular interactions --- cattle --- anti-inflammatory activity --- acyl-Claisen --- LOX --- seed --- food groups --- microtubules --- anti-proliferative --- acetylcholinesterase inhibitors --- flax --- arylnaphthalene lignan --- epiboly --- aryldihydronaphthalene lignan --- multiple bioactive components --- enterolignan --- total synthesis --- genetic --- synthesis --- cultivated --- cell cycle --- chronic diseases --- national databases --- oxidation --- chemical components --- molecular dynamics --- COX --- lignans --- hydroxycinnamic acid --- chemical structures --- Chinese magnolia vine --- stereoselective synthesis --- sPLA2 --- Bursera fagaroides --- in silico studies --- antibacterial activity --- semisynthesis --- dibenzyl butyrolactones --- flavonoid glycoside --- lignan glycoside --- chemical characterization --- hydroxymatairesinol --- podophyllotoxin --- Lespedeza cuneata --- Bursera --- oak ageing --- Schisandrae Chinensis Fructus --- F-actin --- cultivar --- UHPLC-MS/MS --- bioactivity --- podophyllotoxin-type lignans --- harmonized databases --- graph theory --- antioxidants --- health promotion --- simultaneous quantitation --- natural products --- dietary intake --- cell migration --- Lignan --- chemical space --- diet --- Lauraceae --- pharmacokinetic --- cytotoxicity --- tujia ethnomedicine --- flavonolignans --- flavonol --- adipocyte and osteoblast differentiation --- Burseraceae --- environment --- dietary lignans --- phytochemical analysis --- Schisandra chinensis --- animal health --- neolignans --- Schisandra rubriflora --- cancer --- norlignans --- wild

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The book is dedicated to the work and achievements of Howard Flack. It combines articles which describe his own work and the advances he made in the field of crystallography, with original research articles which focus on aspects related to Howard Flack's interests.

pyrazine-benzimidazole --- spin crossover --- iron(II) --- ligand field --- nephelauxetic --- arylsulfonates --- pyridinium salt formation --- single-phase solvent system --- sulfonate synthesis --- sulfonyl chlorides --- X-ray crystallography --- crystallography --- Howard Flack --- 2-bromo-3-methylbutyric acid --- 2-bromo-3-methylbutanoic acid --- 2-bromoisovaleric acid --- halogenated carboxylic acid --- hydrogen bonding --- chirality --- absolute configuration --- racemate --- crystal structure --- Flack parameter --- coordination chemistry --- MOFs --- twinning --- structure analysis --- hydroborate --- anions packing --- lanthanide trichloride complexes --- diphosphine dioxide --- coordination complexes --- X-ray structures --- stereoselectivity --- hydrogen-bonding --- complex ion --- disiloxanes --- intermolecular interactions --- Hirshfeld surface analysis --- molecular models --- silicon --- γ-(+)-decalactone --- in situ cryo-crystallization --- flavoring agent --- lactone --- vibrational circular dichroism --- solid–gas reaction --- chemisorption --- nitrosyl --- Flack test --- Erdmann’s anion --- bath salts --- street drugs --- cocaine --- methamphetamine --- methylone --- π–π interactions --- racemic mimics --- kryptoracemic crystallization --- hydrogen-bond propensity --- hydrogen-bond coordination --- supramolecular synthon --- hydrogen-bond energies --- Cambridge Structural Database --- molecular electrostatic potential --- pyrazoles --- Rifamycin O --- ansamysin --- antibacterial --- semi-synthesis --- Alder-Ene --- conformation --- zwitterionic --- n/a --- solid-gas reaction --- Erdmann's anion --- π-π interactions

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The book is dedicated to the work and achievements of Howard Flack. It combines articles which describe his own work and the advances he made in the field of crystallography, with original research articles which focus on aspects related to Howard Flack's interests.

Technology: general issues --- pyrazine-benzimidazole --- spin crossover --- iron(II) --- ligand field --- nephelauxetic --- arylsulfonates --- pyridinium salt formation --- single-phase solvent system --- sulfonate synthesis --- sulfonyl chlorides --- X-ray crystallography --- crystallography --- Howard Flack --- 2-bromo-3-methylbutyric acid --- 2-bromo-3-methylbutanoic acid --- 2-bromoisovaleric acid --- halogenated carboxylic acid --- hydrogen bonding --- chirality --- absolute configuration --- racemate --- crystal structure --- Flack parameter --- coordination chemistry --- MOFs --- twinning --- structure analysis --- hydroborate --- anions packing --- lanthanide trichloride complexes --- diphosphine dioxide --- coordination complexes --- X-ray structures --- stereoselectivity --- hydrogen-bonding --- complex ion --- disiloxanes --- intermolecular interactions --- Hirshfeld surface analysis --- molecular models --- silicon --- γ-(+)-decalactone --- in situ cryo-crystallization --- flavoring agent --- lactone --- vibrational circular dichroism --- solid-gas reaction --- chemisorption --- nitrosyl --- Flack test --- Erdmann's anion --- bath salts --- street drugs --- cocaine --- methamphetamine --- methylone --- π-π interactions --- racemic mimics --- kryptoracemic crystallization --- hydrogen-bond propensity --- hydrogen-bond coordination --- supramolecular synthon --- hydrogen-bond energies --- Cambridge Structural Database --- molecular electrostatic potential --- pyrazoles --- Rifamycin O --- ansamysin --- antibacterial --- semi-synthesis --- Alder-Ene --- conformation --- zwitterionic --- pyrazine-benzimidazole --- spin crossover --- iron(II) --- ligand field --- nephelauxetic --- arylsulfonates --- pyridinium salt formation --- single-phase solvent system --- sulfonate synthesis --- sulfonyl chlorides --- X-ray crystallography --- crystallography --- Howard Flack --- 2-bromo-3-methylbutyric acid --- 2-bromo-3-methylbutanoic acid --- 2-bromoisovaleric acid --- halogenated carboxylic acid --- hydrogen bonding --- chirality --- absolute configuration --- racemate --- crystal structure --- Flack parameter --- coordination chemistry --- MOFs --- twinning --- structure analysis --- hydroborate --- anions packing --- lanthanide trichloride complexes --- diphosphine dioxide --- coordination complexes --- X-ray structures --- stereoselectivity --- hydrogen-bonding --- complex ion --- disiloxanes --- intermolecular interactions --- Hirshfeld surface analysis --- molecular models --- silicon --- γ-(+)-decalactone --- in situ cryo-crystallization --- flavoring agent --- lactone --- vibrational circular dichroism --- solid-gas reaction --- chemisorption --- nitrosyl --- Flack test --- Erdmann's anion --- bath salts --- street drugs --- cocaine --- methamphetamine --- methylone --- π-π interactions --- racemic mimics --- kryptoracemic crystallization --- hydrogen-bond propensity --- hydrogen-bond coordination --- supramolecular synthon --- hydrogen-bond energies --- Cambridge Structural Database --- molecular electrostatic potential --- pyrazoles --- Rifamycin O --- ansamysin --- antibacterial --- semi-synthesis --- Alder-Ene --- conformation --- zwitterionic