Radical⋯radical chalcogen bonds: CSD analysis and DFT calculations

2020 ◽  
Vol 22 (22) ◽  
pp. 12757-12765
Author(s):  
Bartomeu Galmés ◽  
Jaume Adrover ◽  
Giancarlo Terraneo ◽  
Antonio Frontera ◽  
Giuseppe Resnati
Keyword(s):  
Dft Calculations ◽  
Theoretical Calculations ◽  
Substituent Effects ◽  
Cambridge Structural Database ◽  
Structural Database

A search in the Cambridge Structural Database and theoretical calculations (UPBE0-D3/def2-TZVP level of theory) show the existence and relevance of substituent effects on the strength of radical⋯radical chalcogen bonding interactions.

The nature of the C–Br⋯Br–C intermolecular interactions found in molecular crystals: a general theoretical-database study

CrystEngComm ◽  
2015 ◽  
Vol 17 (17) ◽  
pp. 3354-3365 ◽  
Author(s):  
Marçal Capdevila-Cortada ◽  
Juan J. Novoa
Keyword(s):  
Intermolecular Interactions ◽  
Theoretical Calculations ◽  
Molecular Crystals ◽  
Cambridge Structural Database ◽  
Database Study ◽  
Structural Database

The properties of C–Br⋯Br–C interactions have been determined by doing MP2 theoretical calculations on model dimers and on dimers taken from the Cambridge Structural Database (presenting Br⋯Br distances within the 3.0 to 4.5 Å range).

Charge assisted halogen and pnictogen bonds: insights from the Cambridge Structural Database and DFT calculations

CrystEngComm ◽  
2020 ◽  
Vol 22 (43) ◽  
pp. 7162-7169 ◽  
Author(s):  
Rosa M. Gomila ◽  
Antonio Frontera
Keyword(s):  
Dft Calculations ◽  
Cambridge Structural Database ◽  
Halogen Bonds ◽  
Structural Database

This manuscript combines a search in the Cambridge Structural Database and DFT calculations to analyse the existence and importance of charge assisted pnictogen and halogen bonds in halophosphonium salts.

π-Hole Interactions with Various Nitro Compounds Relevant for Medicine: DFT Calculations and Surveys of the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB)

Synthesis ◽  
2019 ◽  
Vol 52 (04) ◽  
pp. 521-528 ◽  
Author(s):  
Jari M. Hoffmann ◽  
Akshay K. Sadhoe ◽  
Tiddo J. Mooibroek
Keyword(s):  
Dft Calculations ◽  
Protein Data Bank ◽  
Data Bank ◽  
Nitro Compounds ◽  
Cambridge Structural Database ◽  
Interaction Energies ◽  
Dft Computations ◽  
Structural Database

Model DFT computations and a thorough evaluation of the Cambridge structural database (CSD) and the protein data bank (PDB) were conducted to assess the occurrence and significance of intermolecular π-hole interactions with various nitro compounds relevant to medicine. DFT calculations indicate interaction energies between –3.9 to –6.5 kcal·mol–1, which is in the order of typical hydrogen- and halogen­-bonding interactions. Ample structural evidence for the occurrence of nitro π-hole interactions was found within the CSD and the PDB.

On the preferences of five-membered chelate rings in coordination chemistry: insights from the Cambridge Structural Database and theoretical calculations

2019 ◽  
Vol 48 (17) ◽  
pp. 5476-5490 ◽  
Author(s):  
Maryam Bazargan ◽  
Masoud Mirzaei ◽  
Antonio Franconetti ◽  
Antonio Frontera
Keyword(s):  
Coordination Chemistry ◽  
Metal Ions ◽  
Chelate Ring ◽  
Theoretical Calculations ◽  
Cambridge Structural Database ◽  
Membered Chelate Ring ◽  
Structural Database ◽  
Theoretical Results ◽  
Chelate Rings

We illustrate, combining experimental and theoretical results, that the five-membered chelate ring is able to adapt itself to a great variety of metal ions.

scholarly journals Gallic Acid Dimer As a Double π–Hole Donor: Evidence from X-ray, Theoretical Calculations, and Generalization from the Cambridge Structural Database

2019 ◽  
Vol 19 (7) ◽  
pp. 3989-3997 ◽  
Author(s):  
Rafel Prohens ◽  
Dafne de Sande ◽  
Mercè Font-Bardia ◽  
Antonio Franconetti ◽  
José F. González ◽  
...  
Keyword(s):  
Gallic Acid ◽  
Theoretical Calculations ◽  
Cambridge Structural Database ◽  
X Ray ◽  
Structural Database

The structure of 1,2,4,4,6-pentaphenyl-1,4-dihydropyridine

1990 ◽  
Vol 55 (8) ◽  
pp. 2059-2065 ◽  
Author(s):  
Jaroslav Vojtěchovský ◽  
Jindřich Hašek ◽  
Jiří Ječný ◽  
Karel Huml
Keyword(s):  
Title Compound ◽  
Cambridge Structural Database ◽  
Boat Conformation ◽  
Planar Conformation ◽  
Structural Database ◽  
Independent Molecules ◽  
Dihydropyridine Ring

Title compound is triclinic, Mr = 461.60; P1, a = 9.158(1), b = 16.062(3), c = 19.472(3) Å, α = 110.69(1)°, β = 89.70(1)°, γ = 103.17(1)°, V = 2 600(1) Å3, Z = 4, Do = 1.15(3), Dc = 1.179(1) Mg m-3, λ(CuKα) = 1.5418 Å, μ = 0.509 mm-1, F(000) = 976 K, R = 0.040 for 8 059 unique observed reflections. Both symmetrically independent molecules show a different geometry of the 1,4-dihydropyridine ring: either the boat conformation with apexes C(sp3), N and boat angles 14.7(3)° and 10.3(2)° respectively, or the planar conformation. The conformation has been compared with similar dihydropyridines obtained from Cambridge Structural Database.

scholarly journals Substituent Effects on EI-MS Fragmentation Patterns of 5-Allyloxy-1-aryl-tetrazoles and 4-Allyl-1-aryl-tetrazole-5-ones; Correlation with UV-Induced Fragmentation Channels

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3282
Author(s):  
Alina Secrieru ◽  
Rabah Oumeddour ◽  
Maria L. S. Cristiano
Keyword(s):  
Theoretical Calculations ◽  
Substituent Effects ◽  
Radical Cations ◽  
Electronic Effects ◽  
Diverse Range ◽  
The Matrix ◽  
Electron Impact Mass ◽  
Fragmentation Patterns ◽  
Tetrazole Derivatives ◽  
Impact Mass

1,4- and 1,5-disubstituted tetrazoles possess enriched structures and versatile chemistry, representing a challenge for chemists. In the present work, we unravel the fragmentation patterns of a chemically diverse range of 5-allyloxy-1-aryl-tetrazoles and 4-allyl-1-aryl-tetrazolole-5-ones when subjected to electron impact mass spectrometry (EI-MS) and investigate the correlation with the UV-induced fragmentation channels of the matrix-isolated tetrazole derivatives. Our results indicate that the fragmentation pathways of the selected tetrazoles in EI-MS are highly influenced by the electronic effects induced by substitution. Multiple pathways can be envisaged to explain the mechanisms of fragmentation, frequently awarding common final species, namely arylisocyanate, arylazide, arylnitrene, isocyanic acid and hydrogen azide radical cations, as well as allyl/aryl cations. The identified fragments are consistent with those found in previous investigations concerning the photochemical stability of the same class of molecules. This parallelism showcases a similarity in the behaviour of tetrazoles under EI-MS and UV-irradiation in the inert environment of cryogenic matrices of noble gases, providing efficient tools for reactivity predictions, whether for analytical ends or more in-depth studies. Theoretical calculations provide complementary information to articulate predictions of resulting products.

scholarly journals Targeted classification of metal–organic frameworks in the Cambridge structural database (CSD)

2020 ◽  
Vol 11 (32) ◽  
pp. 8373-8387 ◽  
Author(s):  
Peyman Z. Moghadam ◽  
Aurelia Li ◽  
Xiao-Wei Liu ◽  
Rocio Bueno-Perez ◽  
Shu-Dong Wang ◽  
...  
Keyword(s):  
Surface Chemistry ◽  
Specific Surface ◽  
Large Scale ◽  
Metal Cluster ◽  
Metal Organic Frameworks ◽  
Cambridge Structural Database ◽  
Metal Organic ◽  
Structural Database

Large-scale targeted exploration of metal–organic frameworks (MOFs) with characteristics such as specific surface chemistry or metal-cluster family has not been investigated so far.

Applications of the Cambridge Structural Database to molecular inorganic chemistry

2002 ◽  
Vol 58 (3) ◽  
pp. 398-406 ◽  
Author(s):  
A. Guy Orpen
Keyword(s):  
Inorganic Chemistry ◽  
Structural Data ◽  
Cambridge Structural Database ◽  
High Quality ◽  
Computational Data ◽  
Inorganic Complexes ◽  
Fundamental Research ◽  
Structural Database ◽  
Structure Correlation ◽  
Molecular Dimensions

Applications of the data in the Cambridge Structural Database (CSD) to knowledge acquisition and fundamental research in molecular inorganic chemistry are reviewed. Various classes of application are identified, including the derivation of typical molecular dimensions and their variability and transferability, the derivation and testing of theories of molecular structure and bonding, the identification of reaction paths and related conformational analyses based on the structure correlation hypothesis, and the identification of common and presumably energetically favourable intermolecular interactions. In many of these areas, the availability of plentiful structural data from the CSD is set against the emergence of high-quality computational data on the geometry and energy of inorganic complexes.

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