Results 201 to 210 of about 106,351 (226)

Supramolecular Synthons: Validation and Ranking of Intermolecular Interaction Energies

Crystal Growth & Design, 2012
Building upon Desiraju’s concept of a supramolecular synthon, we have calculated cohesive energies and thermal stabilities of molecular systems related to the proposed synthons. The method employed is PIXEL, which allows reliable and extensive mapping of intermolecular surfaces. Comparisons with accurate ab initio calculations are included.
J. D. Dunitz, A. Gavezzotti
openaire   +2 more sources

Self-assembled supramolecular synthons of 2,6 diaminopyridinium tosylate

Journal of Thermal Analysis and Calorimetry, 2016
R. Jauhar, P. Vivek, K. Sudhakar, S. Kalainathan, M. Nizammohideen, P. Murugakoothan   +5 more
semanticscholar   +2 more sources

Ferrocene based organometallic gelators: a supramolecular synthon approach

Soft Matter, 2011
The supramolecular synthon namely primary ammonium dicarboxylate (PAD) synthon has been exploited to generate a new series of salt based low molecular weight gelators (LMWGs) derived from ferrocenedicarboxylic acid (FDCA) and primary amines Me–(CH2)n–NH2 (n = 3–15).
Pathik Sahoo, Vedavati G. Puranik, A. K. Patra, P. U. Sastry, Parthasarathi Dastidar   +4 more
openaire   +1 more source

Conserved hydrogen-bonded supramolecular synthons in pyridinium tetrachlorometallates

CrystEngComm, 2004
The crystal and molecular structures of the pyridinium tetrahalometallates, [Hpy]2[CoCl4] and [Etpy]2[CoCl4], have been determined and compared with those of other pyridinium tetrahalometallates and 4,4'-bipyridinium perhalometallates. The pyridinium cation in [Hpy]2[CoCl4] uses its heterocyclic N–H and 4-positioned C–H moieties to form bifurcated ...
Felloni, M, Hubberstey, P, Wilson, C, Schroder, Martin   +3 more
openaire   +2 more sources

THEORETICAL STUDIES OF THE SUPRAMOLECULAR SYNTHON BENZENE � � � HEXAFLUOROBENZENE

Journal of Physical Organic Chemistry, 1997
The benzene · · · hexafluorobenzene stacking interaction was evaluated at several levels of theory. At the MP2/6–31G** level, it is estimated that the interaction is stabilizing by approximately 3.7 kcal mol−1. Lower levels of theory perform poorly on this system. This is a fairly strong non-covalent interaction, suggesting this motif may be a valuable
Anthony P. West, Sandro Mecozzi, Dennis A. Dougherty   +2 more
openaire   +1 more source

The Supramolecular Synthon Approach to Crystal Structure Prediction

Crystal Growth & Design, 2002
A new approach has been proposed for the ab initio crystal structure prediction of small organic molecules.
J. A. R. P. Sarma, Gautam R. Desiraju
openaire   +1 more source

A Supramolecular Synthon for H-Bonded Transition Metal Arrays

Inorganic Chemistry, 1999
The heterocycle melamine appended to a 14-membered polyazamacrocyclic copper(II) complex ring exhibits a strong propensity for ordered arrays driven by H-bonding forces. In this work, the X-ray crystal structures of three distinctly different arrays based on the same macrocyclic complex are reported, comprising cocrystals with barbituric acid (a sheet ...
openaire   +3 more sources

Benzothienoiodolium Cations Doubly Bonded to Anions via Halogen–Chalcogen and Halogen–Hydrogen Supramolecular Synthons

Crystal Growth & Design, 2023
I. I. Fedorova, N. Soldatova, D. Ivanov, K. Nikiforova, Irina S. Aliyarova, M. Yusubov, P. Tolstoy, Rosa M. Gomila, A. Frontera, V. Kukushkin, P. Postnikov, G. Resnati   +11 more
semanticscholar   +1 more source

A supramolecular self-assembly of peptide-derived compounds via 1,5-disubstituted tetrazole-based supramolecular synthons: An experimental and computational study

Journal of Molecular Structure, 2023
J. Bojarska, M. Breza, M. Remko, Ye Yuan, Z. Ziora, Tsun-Thai Chai, I. Madura, K. Kaczmarek, M. Blaskovich, W. Wolf   +9 more
semanticscholar   +1 more source

Supramolecular Synthons in Crystal Engineering—A New Organic Synthesis

, 1995
G. Desiraju
semanticscholar   +1 more source