Synthesis of New 7,8-Dioxa[6]helicenes with Triazole Rings as Potential Molecular Tweezers

Synlett ◽  
2019 ◽  
Vol 30 (13) ◽  
pp. 1546-1550 ◽  
Author(s):  
Nilay Kasabali ◽  
Hande Gunduz ◽  
Kerem Kaya ◽  
Volkan Kumbaraci ◽  
Naciye Talinli
Keyword(s):  
Crystal Structure ◽  
Metal Ions ◽  
Structure Analysis ◽  
Organic Molecules ◽  
Crystal Structure Analysis ◽  
Molecular Tweezers ◽  
Dimeric Structure

This study introduces new triazole-linked host compounds, which have been synthesized from 7,8-dioxa-bisnaphthalene and 7,8-dioxa[6]helicenes. These compounds have different cavities depending on being ‘v’-shaped or helicene structures. The dimeric structure of 7,8-dioxa-bisnaphthalene has also been obtained and crystal structure analysis confirmed that it contains an unusual seven-membered dihydrooxepine ring. All synthesized compounds can act as molecular tweezers for organic molecules and also metal ions.

The Dimeric Structure of Bis(1,3-Dimethylcyclopentadienyl)titanium(III) Chloride

1996 ◽  
Vol 61 (9) ◽  
pp. 1285-1294 ◽  
Author(s):  
Karel Mach ◽  
Vojtech Varga ◽  
Günter Schmid ◽  
Jörg Hiller ◽  
Ulf Thewalt
Keyword(s):  
Crystal Structure ◽  
Triplet State ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Epr Spectra ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
X Ray ◽  
Dimeric Structure

The X-ray crystal structure analysis of bis(1,3-dimethylcyclopentadienyl)titanium(III) chloride revealed that it is a centrosymmetric chlorine-bridged dimer [(η5-C5H3Me2)2Ti(μ-Cl)]2 (1) with the Ti-Ti distance of 3.9155(8) Å. Its skeleton is virtually identical with those of the [(η5-C5H5)2Ti(μ-Cl)]2 and [(η5-C5H4Me)2Ti(μ-Cl)]2 dimers. The solution EPR study proved that 1 remains a dimer in toluene whereas it dissociates in 2-methyltetrahydrofuran (MTHF) to give (η5-C5H3Me2)2TiCl . MTHF. The EPR spectra of frozen toluene solutions proved that 1 forms the triplet state whose g-tensor and zero-field splitting D are virtually the same as those of [(η5-C5H5)2Ti(μ-Cl)]2.

Crystal structure analysis of 4-R-phenyl-2,6-dimethyl-3,5-N-(dimethylcarbamoyl)-1,4-dihydropyridines [R=2-nitro (1), 4-methoxy (2) and 3,4-dichloro (3)]

1998 ◽  
Vol 213 (3) ◽  
Author(s):  
M. Bidya Sagar ◽  
K. Ravikumar ◽  
Y. S. Sadanandam
Keyword(s):  
Crystal Structure ◽  
Calcium Channel ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Calcium Channel Antagonists

AbstractThe crystallographic characterization of the following three calcium channel antagonists is reported here: 2,6-dimethyl-3,5-dicarbamoyl-4-[2-nitro]-1,4-dihydropyridine (

scholarly journals Combined Use of Structure Analysis, Studies of Molecular Association in Solution, and Molecular Modelling to Understand the Different Propensities of Dihydroxybenzoic Acids to Form Solid Phases

Pharmaceutics ◽  
2021 ◽  
Vol 13 (5) ◽  
pp. 734
Author(s):  
Aija Trimdale ◽  
Anatoly Mishnev ◽  
Agris Bērziņš
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Molecular Association ◽  
Hydroxyl Groups ◽  
Solid Phases ◽  
Solvent Molecules ◽  
Dynamics Simulations

The arrangement of hydroxyl groups in the benzene ring has a significant effect on the propensity of dihydroxybenzoic acids (diOHBAs) to form different solid phases when crystallized from solution. All six diOHBAs were categorized into distinctive groups according to the solid phases obtained when crystallized from selected solvents. A combined study using crystal structure and molecule electrostatic potential surface analysis, as well as an exploration of molecular association in solution using spectroscopic methods and molecular dynamics simulations were used to determine the possible mechanism of how the location of the phenolic hydroxyl groups affect the diversity of solid phases formed by the diOHBAs. The crystal structure analysis showed that classical carboxylic acid homodimers and ring-like hydrogen bond motifs consisting of six diOHBA molecules are prominently present in almost all analyzed crystal structures. Both experimental spectroscopic investigations and molecular dynamics simulations indicated that the extent of intramolecular bonding between carboxyl and hydroxyl groups in solution has the most significant impact on the solid phases formed by the diOHBAs. Additionally, the extent of hydrogen bonding with solvent molecules and the mean lifetime of solute–solvent associates formed by diOHBAs and 2-propanol were also investigated.

scholarly journals Preparative-scale HPLC Resolution of Metallacyclic η3-Allyltricarbonyliron Complexes and Determination of the Absolute Configuration by X-Ray Crystal Structure Analysis

1999 ◽  
Vol 23 (9) ◽  
pp. 578-579
Author(s):  
Rainer Schobert ◽  
Hermann Pfab ◽  
Jutta Böhmer ◽  
Frank Hampel ◽  
Andreas Werner
Keyword(s):  
Crystal Structure ◽  
Silica Gel ◽  
Structure Analysis ◽  
Absolute Configuration ◽  
Crystal Structure Analysis ◽  
Preparative Scale ◽  
X Ray ◽  
The Absolute

Racemates of (η3-allyl)tricarbonyliron lactone complex Fe(CO)3{η1:η3-C(O)XCH2CHCMeCH2} 1a (X = O) and (η3-allyl)tricarbonyliron lactam complex 2a (X = NMe) are resolved on a preparative scale by HPLC on cellulose tris(3,5-dimethylphenyl)carbamate/silica gel RP-8 and the absolute configuration of (-)-2a is determined by X-ray crystal structure analysis.

Sign in / Sign up

Export Citation Format

Share Document