Stability of cyclic (H2O)n clusters within molecular solids: Role of aromaticity

2006 ◽  
Vol 106 (7) ◽  
pp. 1697-1702 ◽  
Author(s):  
Ayan Datta ◽  
Swapan K. Pati
Keyword(s):  
Molecular Solids

An assessment of the role of dipoles on the density‐of‐states function of disordered molecular solids

1993 ◽  
Vol 99 (10) ◽  
pp. 8136-8141 ◽  
Author(s):  
A. Dieckmann ◽  
H. Bässler ◽  
P. M. Borsenberger
Keyword(s):  
Density Of States ◽  
Molecular Solids

Role of hydrogen bonds in the propagation of ferromagnetic interactions in organic molecular solids. Part 1.—The p-hydroxyphenyl α-nitronyl aminoxyl radical case

1995 ◽  
Vol 5 (2) ◽  
pp. 243-252 ◽  
Author(s):  
Joan Cirujeda ◽  
Esteve Hernàndez-Gasió ◽  
Concepció Rovira ◽  
Jean-Louis Stanger ◽  
Philippe Turek ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Solids ◽  
Ferromagnetic Interactions

scholarly journals Charge transfer excitons in a donor–acceptor amphidynamic crystal: the role of dipole orientational order

2020 ◽  
Vol 7 (11) ◽  
pp. 2951-2958
Author(s):  
Joshua W. R. Macdonald ◽  
Giacomo Piana ◽  
Massimiliano Comin ◽  
Elizabeth von Hauff ◽  
Gabriele Kociok-Köhn ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Large Amplitude ◽  
Orientational Order ◽  
Molecular Solids ◽  
Electrical Characteristics ◽  
Large Amplitude Motions ◽  
Donor Acceptor ◽  
Charge Transfer Excitons

Large amplitude motions in molecular solids are responsible for anomalous electrical characteristics in amphidynamic crystals. Here we explore the implications for charge transfer excitons photophysics.

Role of surface phenomena in the reaction of molecular solids: the Diels–Alder reaction on pentacene

CrystEngComm ◽  
2020 ◽  
Vol 22 (24) ◽  
pp. 4108-4115
Author(s):  
Selma Piranej ◽  
Michael A. W. Shelhart Sayers ◽  
Gregory J. Deye ◽  
Sergey N. Maximoff ◽  
Jonathan P. Hopwood ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Alder Reaction ◽  
Diels Alder ◽  
Molecular Solids ◽  
Surface Phenomena ◽  
Diels Alder Reaction

Reactivity trends for molecular solids cannot be explained exclusively through topochemical phenomenon (i.e. diffusivity, reaction cavities) or electronic structure of the molecules.

scholarly journals The Role of Cocrystallization-Mediated Altered Crystallographic Properties on the Tabletability of Rivaroxaban and Malonic Acid

Pharmaceutics ◽  
2020 ◽  
Vol 12 (6) ◽  
pp. 546 ◽  
Author(s):  
Dnyaneshwar P. Kale ◽  
Vibha Puri ◽  
Amit Kumar ◽  
Navin Kumar ◽  
Arvind K. Bansal
Keyword(s):  
Mechanical Behavior ◽  
Slip Plane ◽  
Malonic Acid ◽  
Deformation Parameter ◽  
Elastic Recovery ◽  
Molecular Solids ◽  
Mechanical Hardness ◽  
Slip Planes ◽  
Particle Level

The present work aims to understand the crystallographic basis of the mechanical behavior of rivaroxaban-malonic acid cocrystal (RIV-MAL Co) in comparison to its parent constituents, i.e., rivaroxaban (RIV) and malonic acid (MAL). The mechanical behavior was evaluated at the bulk level by performing “out of die” bulk compaction and at the particle level by nanoindentation. The tabletability order for the three solids was MAL < RIV < RIV-MAL Co. MAL demonstrated “lower” tabletability because of its lower plasticity, despite it having reasonably good bonding strength (BS). The absence of a slip plane and “intermediate” BS contributed to this behavior. The “intermediate” tabletability of RIV was primarily attributed to the differential surface topologies of the slip planes. The presence of a primary slip plane (0 1 1) with flat-layered topology can favor the plastic deformation of RIV, whereas the corrugated topology of secondary slip planes (1 0 2) could adversely affect the plasticity. In addition, the higher elastic recovery of RIV crystal also contributed to its tabletability. The significantly “higher” tabletability of RIV-MAL Co among the three molecular solids was the result of its higher plasticity and BS. Flat-layered topology slip across the (0 0 1) plane, the higher degree of intermolecular interactions, and the larger separation between adjacent crystallographic layers contributed to improved mechanical behavior of RIV-MAL Co. Interestingly, a particle level deformation parameter H/E (i.e., ratio of mechanical hardness H to elastic modulus E) was found to inversely correlate with a bulk level deformation parameter σ0 (i.e., tensile strength at zero porosity). The present study highlighted the role of cocrystal crystallographic properties in improving the tabletability of materials.

Ablation of molecular solids under nanosecond laser pulses: The role of inertial confinement

2006 ◽  
Vol 89 (14) ◽  
pp. 141907 ◽  
Author(s):  
Danny Perez ◽  
Laurent J. Lewis ◽  
Patrick Lorazo ◽  
Michel Meunier
Keyword(s):  
Laser Pulses ◽  
Nanosecond Laser ◽  
Molecular Solids ◽  
Inertial Confinement ◽  
Nanosecond Laser Pulses

Possible role of charged defects in molecular solids

1987 ◽  
Vol 36 (14) ◽  
pp. 7580-7585 ◽  
Author(s):  
A. Barry Kunz ◽  
Donald R. Beck
Keyword(s):  
Molecular Solids ◽  
Charged Defects

Understanding Supramolecular Interactions Provides Clues for Building Molecules into Minerals and Materials: a Retrosynthetic Analysis of Copper-Based Solids

2010 ◽  
Vol 63 (4) ◽  
pp. 565 ◽  
Author(s):  
Monika Singh ◽  
Jency Thomas ◽  
Arunachalam Ramanan
Keyword(s):  
Crystal Engineering ◽  
Crystal Packing ◽  
Ionic Species ◽  
Supramolecular Interactions ◽  
Molecular Solids ◽  
Mechanistic Approach ◽  
Retrosynthetic Analysis ◽  
First Time ◽  
Covalent Interactions

The influence of non-covalent interactions on the crystal packing of molecules is well documented in the literature. Unlike molecular solids, crystal engineering of non-molecular solids is difficult to interpret as aggregation is complicated by the presence of neutral as well as ionic species and a range of forces operating, from weak hydrogen bonding to strong covalent interactions. In this perspective, we demonstrate for the first time the role of non-bonding interactions in the occurrence of oxide, hydroxide, or chloride linkages in oxides, hydroxychlorides, and chlorides of copper-based minerals and coordination polymers in terms of a mechanistic approach based on supramolecular retrosynthesis. The model proposed here visualizes the crystal nucleus as a supramolecular analogue of a transition state wherein appropriate tectons (chemically reasonable molecules) aggregate through non-bonding forces that can be perceived through well-known supramolecular synthons. The mechanistic approach provides chemical insights into the occurrence of different topologies and solid-state phenomena like polymorphism.

Revealing the Role of Structural Features in Bulk Mechanical Performance of Ternary Molecular Solids of Isoniazid

2018 ◽  
Vol 15 (11) ◽  
pp. 5252-5262 ◽  
Author(s):  
Jay Prakash A. Yadav ◽  
Bharat Yadav ◽  
Navin Kumar ◽  
Arvind K. Bansal ◽  
Sanyog Jain
Keyword(s):  
Mechanical Performance ◽  
Structural Features ◽  
Molecular Solids
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