: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Functional π-Gelators and Their Applications

In this review we intend to provide a relatively comprehensive summary of the work of supramolecular hydrogelators after 2004 and to put emphasis particularly on the applications of supramolecular hydrogels/hydrogelators as molecular biomaterials. After a brief introduction of methods for generating supramolecular hydrogels, we discuss supramolecular hydrogelators on the basis of their categories, such as small organic molecules, coordination complexes, peptides, nucleobases, and saccharides. Following molecular design, we focus on various potential applications of supramolecular hydrogels as molecular biomaterials, classified by their applications in cell cultures, tissue engineering, cell behavior, imaging, and unique applications of hydrogelators. Particularly, we discuss the applications of supramolecular hydrogelators after they form supramolecular assemblies but prior to reaching the critical gelation concentration because this subject is less explored but may hold equally great promise for helping ...

Supramolecular Hydrogelators and Hydrogels: From Soft Matter to Molecular Biomaterials

10. Patented Literature 2616 10.1. Esterification 2616 10.2. Ether Formation 2619 10.2.1. Etherification without Cyclization 2619 10.2.2. Etherification with Cyclization 2624 10.3. N-Alkylation 2625 10.4. Other Reactions 2627 11. Summary and Outlook 2628 12. Note Added in Proof 2628 13. Abbreviations Used in This Review 2629 14. Acknowledgments 2629 15. Supporting Information Available 2630 16. References 2630

Mitsunobu and Related Reactions: Advances and Applications

An overview on the recent developments in the field of liquid crystalline bent-core molecules (so-called banana liquid crystals) is given. After some basic issues, dealing with general aspects of the systematisation of the mesophases, development of polar order and chirality in this class of LC systems and explaining some general structure–property relationships, we focus on fascinating new developments in this field, such as modulated, undulated and columnar phases, so-called B7 phases, phase biaxiality, ferroelectric and antiferroelectric polar order in smectic and columnar phases, amplification and switching of chirality and the spontaneous formation of superstructural and supramolecular chirality.

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Bent-core liquid crystals: polar order, superstructural chirality and spontaneous desymmetrisation in soft matter systems

A new class of 2,3,7,8-tetrabromo-5,10,15,20-tetrakis(4'-n-1-alkyloxyphenyl)porphyrins, H2T(4'-OCnP)PBr4 (n = 4,6,8,10,12,14,16 and 18) and their Cu(II) complexes have been synthesized regioselectively and their mesophase properties explored. The mesogenic properties of the porphyrins were examined by differential scanning calorimetry and optical microscopy. An increase in alkyl chain length of the mesogens, showed an increase in melting point temperature and lowering of their clearing point temperatures with the narrower mesophases. This has been ascribed to the decreased π-π interactions as evidenced from the crystal structure of H2T(4'-OC6P)PBr4·THF derivative. MT(4'-OCnP)PBr4 derivatives showed rectangular mesophases in contrast to discotic lamellar mesophases reported for the planar MT(4'-OCnP)P mesogens.

Synthesis and mesogenic properties of β-tetrabrominated tetraalkyloxyporphyrins

Accomplishing an inexpensive and industrially scalable, robust multifunctional material exhibiting a range of technologically significant phenomena is apparently essential for its projected use in ...

Gram-Scale Synthesis and Multifunctional Properties of a Two-Dimensional Layered Copper(II) Coordination Polymer

The thermochemistry of the combustion of a blend of coal and 5% petroleum coke was analyzed. Thermodynamic modeling and microscopic techniques were used to study the behavior of the inorganic constituents upon combustion of the blend of coal and petroleum coke. The chemical composition and phase constitution of the combustion products, as well as the deposits at several temperatures corresponding to those at the various parts of the boiler, were deduced by free-energy minimization. These results were compared with actual results obtained from a commercial pulverized fuel boiler fired with coal and petroleum coke blend. The deposits on the fireside surfaces of the boiler tubes in the various parts (water walls, platen superheater, final superheater, economizer, and electrostatic precipitator) of the commercial pulverized fuel boiler fired with coal and 5% petroleum coke were characterized by particle size analysis, chemical analysis, x-ray diffraction, optical microscopy, and scanning electron microscopy. ...

Combustion and deposit formation behavior on the fireside surfaces of a pulverized fuel boiler fired with a blend of coal and petroleum coke

The first examples of deep-red/near-infrared (NIR) photoluminescent, (n,π-conjugated) discotics, namely, C3h-tris(keto-hydrazone)s, which are the tautomers of tris(azo-enol)s, have been synthesized...

Room-Temperature, Deep-Red/NIR-Emissive, C3-Symmetric (n,π-conjugated) Columnar Liquid Crystals: C3h-Tris(keto-hydrazone)s

The present invention relates to an improved Liquid Crystal Display Device
comprising, a pair of transparent substrates, each substrate having on one of
its surfaces a coating of a transparent electrically conducting material which
serves as an electrode. A nematic discotic material is sandwiched between the
coated surfaces of the said substrates thereby forming a cell. The cell may
be placed between a pair of cross polarizers.

Doddamane S. Shankar Rao

Papers

Synthesis and mesogenic properties of β-tetrabrominated tetraalkyloxyporphyrins

Gram-Scale Synthesis and Multifunctional Properties of a Two-Dimensional Layered Copper(II) Coordination Polymer

Combustion and deposit formation behavior on the fireside surfaces of a pulverized fuel boiler fired with a blend of coal and petroleum coke

Room-Temperature, Deep-Red/NIR-Emissive, C3-Symmetric (n,π-conjugated) Columnar Liquid Crystals: C3h-Tris(keto-hydrazone)s

An improved liquid crystal display device