The design of highly efficient supramolecular architectures that mimic competent natural systems requires a comprehensive knowledge noncovalent interactions. Halogen bonding is an excellent interaction forms halogen-halogen (X2) as well trihalogen interacting synthons. Herein, we report the first observation symmetric radial assembly chromophores ( R3̅ c space group) composed stable hexabromine synthon (Br6) further push limits our understanding on nature, role, and potential halogen...

The crystal packing and solid state photophysical properties of twisted propeller-shaped triphenylamine (T) incorporated aromatic hydrocarbons [ArT where Ar = benzene (Ph), naphthalene (N), anthracene (A), phenanthrene (Phe), pyrene (Py) perylene (Pe)] are investigated. qualitative structure quantum theory atoms-in-molecules (QTAIM) analyses revealed the dominant role intermolecular C–H⋯C interactions in governing three-dimensional arrangement ArT crystals. Hirshfeld surface that...

The topology of frontier molecular orbitals (FMOs) induces highly sensitive charge transfer coupling with variation in the intermolecular arrangement. A consistent optoelectronic property correlated to a specific aggregate architecture independent nature monomer is rare phenomenon. Our theoretical investigation on stacked dimeric systems linear [

Abstract Among the various donor–acceptor (D‐A) charge‐transfer co‐crystals investigated in past few decades, tetrathiafulvalene‐tetracyanoquinodimethane (F⋅Q, popularly known as TTF⋅TCNQ)‐based have fascinated materials chemists owing to their exceptional conducting and magnetic properties that arise from packing crystal structures. Here, crystallographic information files of eighteen F⋅Q‐based are extracted Cambridge Structural Database (CSD) classified into Class 1 (D‐on‐D A‐on‐A...

Aromaticity, though widely used to delineate diverse photochemical phenomena, remains be examined in excimers, a fundamental and extensively studied entity the excited states. Herein, first theoretical evidence for state through-space aromatic character triplet (T1) excimers of benzene, naphthalene anthracene is reported using multiple aromaticity descriptors based on magnetic, electronic geometric criteria. The calculated chemical shifts induced current densities manifest presence...

Null aggregates are an elusive, emergent class of molecular assembly categorized as spectroscopically uncoupled molecules. Orthogonally stacked chromophoric arrays considered a highlighted architecture for null aggregates. Herein, we unveil the exciton character in series crystalline Greek cross (+)-assembly 6,13-bisaryl-substituted pentacene derivatives. Quantum chemical computations suggest that synergistic perpendicular orientation and significant interchromophoric separations realize...

The sophisticated, yet ingenious, supramolecular architectures in nature have often inspired the design of synthetic molecular frameworks mimicking efficacious emergent properties nurtured by these systems. Herein, unique crystalline assembly a dibromonaphthalimide derivative, 1,8-dibromonaphthalene(3,5-dimethoxyphenyl)imide (NIBr2OMe), forming base-pair-like dimers via stabilizing parallelogram-type Br4 synthon, that further slip-stack to form segregated donor-acceptor arrays, is reported....

Stimulated by strongly directional C–I···N noncovalent halogen bonding, π-hole···π and π–π interactions, cocrystals of nonplanar 4-arylated-2,2′-bipyridine (ArB) derivatives with 1,4-diiodo-tetrafluorobenzene (D) were generated which exhibit a promising columnar/lamellar packing arrangement. Hirshfeld surface, quantum theory atoms in molecules, electrostatic potential surface analyses employed to examine the weak intermolecular interactions governing arrangement ArB crystals corresponding D...

Abstract The implication of the potential concept aromaticity in relaxed lowest triplet state azobenzene, an efficient molecular switch, using elementary indices based on magnetic, electronic, and geometric criteria has been discussed. Azobenzene exhibits a major Hückel aromatic character retained diradical (T 1 ) by virtue twisted geometry with partial delocalization unpaired electrons perpendicular p‐orbitals two nitrogen atoms to corresponding phenyl rings. computational analysis expanded...

Convolutional Neural Networks (CNNs) are known for their high-performance despite its huge memory requirement and computational complexity. A wide range of compression techniques to reduce the number parameters hence complexity have been exploring recently. In this paper, we analyse three widely used categories viz. quantization, pruning tensor decomposition make a cross-platform performance comparison on CPU, GPU FPGA. These not mutually exclusive can be combined get better speed-up...

The investigation of impact through-space/through-bond electronic interaction among chromophores on photoexcited-state properties has immense potential owing to the distinct emergent photophysical pathways. Herein, dynamics homo-sorted π-stacked aggregates a naphthalenemonoimide and perylene-based acceptor-donor (NI-Pe) system fork-shaped acceptor-bisdonor (NI-Pe

The Faraday meeting on photoinduced processes in nucleic acids and proteins was held Thiruvananthapuram, India January 2018, continuing the meetings initiated by Royal Society over 110 years ago, with first taking place London 1907.