CARBON-13 STUDIES OF SULFUR-TERMINATED CARBON CHAINS: CHEMICAL BONDING, MOLECULAR STRUCTURES AND FORMATION PATHWAYS

2018 ◽  
Author(s):  
Michael McCarthy ◽  
Kelvin Lee
Keyword(s):  
Chemical Bonding ◽  
Molecular Structures ◽  
Carbon Chains

Carbon-13 studies of sulphur-terminated carbon chains: chemical bonding, molecular structures, and formation pathways

2021 ◽  
Author(s):  
Michael C. McCarthy ◽  
Kin Long Kelvin Lee ◽  
Jessica P. Porterfield ◽  
P. Bryan Changala ◽  
André K. Eckhardt
Keyword(s):  
Chemical Bonding ◽  
Molecular Structures ◽  
Carbon Chains

scholarly journals Uranium(iv) cyclobutadienyl sandwich compounds: synthesis, structure and chemical bonding

2020 ◽  
Vol 56 (6) ◽  
pp. 944-947 ◽  
Author(s):  
Nikolaos Tsoureas ◽  
Akseli Mansikkamäki ◽  
Richard A. Layfield
Keyword(s):  
Chemical Bonding ◽  
Molecular Structures ◽  
Sandwich Complexes ◽  
Sandwich Complex ◽  
Sandwich Compounds ◽  
Bonding Properties ◽  
Half Sandwich

The synthesis, molecular structures and bonding properties of two uranium(iv) cyclobutadienyl half-sandwich complexes and a doubly activated cyclobutadienyl sandwich complex are described.

scholarly journals Isotopic studies of trans- and cis-HOCO using rotational spectroscopy: Formation, chemical bonding, and molecular structures

2016 ◽  
Vol 144 (12) ◽  
pp. 124304 ◽  
Author(s):  
Michael C. McCarthy ◽  
Oscar Martinez ◽  
Brett A. McGuire ◽  
Kyle N. Crabtree ◽  
Marie-Aline Martin-Drumel ◽  
...  
Keyword(s):  
Chemical Bonding ◽  
Molecular Structures ◽  
Rotational Spectroscopy ◽  
Isotopic Studies

Equilibrium molecular structures of vinyl carbon chains: Vinyl acetylene, vinyl diacetylene, and vinyl cyanide

2018 ◽  
Vol 350 ◽  
pp. 10-17 ◽  
Author(s):  
Sven Thorwirth ◽  
Michael E. Harding ◽  
John B. Dudek ◽  
Michael C. McCarthy
Keyword(s):  
Molecular Structures ◽  
Vinyl Carbon ◽  
Carbon Chains

Plutonium and transplutonium element trioxides: molecular structures, chemical bonding, and isomers

2015 ◽  
Vol 17 (38) ◽  
pp. 24831-24836 ◽  
Author(s):  
Andréi Zaitsevskii
Keyword(s):  
Chemical Bonding ◽  
Molecular Structures ◽  
Transplutonium Element ◽  
The Stability

The stability of the An·3O (An = Pu through Cf) lowest-energy isomers should decrease in the series Pu(vi)O3 > Am(v)O3 ≈ Bk(v)O3 > Cm(iii)O(O2) > Cf(iii)O(O2).

A novel methodology for the synthesis of complexes containing long carbon chains linking metal centres: molecular structures of {Ru(dppe)Cp*}2(μ-C14) and {Co3(μ-dppm)(CO)7}2(μ3:μ3-C16)

2004 ◽  
pp. 960-961 ◽  
Author(s):  
Alla B. Antonova ◽  
Michael I. Bruce ◽  
Benjamin G. Ellis ◽  
Maryka Gaudio ◽  
Paul A. Humphrey ◽  
...  
Keyword(s):  
Molecular Structures ◽  
Carbon Chains

Spectral (FT-IR, NMR) Analyses, Molecular Structures, and Chemical Bonding of Two Hexahydroacridine-1,8(2H,5H)-dione Derivatives: A Comparative Quantum Chemical Study

2016 ◽  
Vol 37 (5) ◽  
pp. 426-441
Author(s):  
Dharmesh Vikram Shukla ◽  
Abhishek Kumar ◽  
Ambrish Kumar Srivastava ◽  
Neeraj Misra ◽  
Goutam Brahmachari
Keyword(s):  
Chemical Bonding ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Molecular Structures ◽  
Ft Ir

The decisive role of 4f-covalency in the structural direction and oxidation state of XPrO compounds (X: group 13 to 17 elements)

2020 ◽  
Vol 22 (47) ◽  
pp. 27746-27756 ◽  
Author(s):  
Wen-Jing Zhang ◽  
Guan-Jun Wang ◽  
Ping Zhang ◽  
Wenli Zou ◽  
Shu-Xian Hu
Keyword(s):  
Oxidation State ◽  
Chemical Bonding ◽  
Theoretical Study ◽  
Decisive Role ◽  
Molecular Structures ◽  
Group 13 ◽  
Structural Direction

Through a theoretical study, the molecular structures of XPrO are found to be correlated with the Pr oxidation state; compounds with higher oxidation state have more important 4f involvement in the chemical bonding and thus the structure becomes more linear.

scholarly journals Smell compounds classification using UMAP to increase knowledge of odors and molecular structures linkages

PLoS ONE ◽  
2021 ◽  
Vol 16 (5) ◽  
pp. e0252486
Author(s):  
Marylène Rugard ◽  
Thomas Jaylet ◽  
Olivier Taboureau ◽  
Anne Tromelin ◽  
Karine Audouze
Keyword(s):  
Heterogeneous Data ◽  
Molecular Structures ◽  
Agglomerative Hierarchical Clustering ◽  
Clustering Methods ◽  
Individual Molecule ◽  
Chemical Structures ◽  
Reduction Techniques ◽  
Carbon Chains ◽  
Heterogeneous Data Sources ◽  
Chemical Groups

This study aims to highlight the relationships between the structure of smell compounds and their odors. For this purpose, heterogeneous data sources were screened, and 6038 odorant compounds and their known associated odors (162 odor notes) were compiled, each individual molecule being represented with a set of 1024 structural fingerprint. Several dimensional reduction techniques (PCA, MDS, t-SNE and UMAP) with two clustering methods (k-means and agglomerative hierarchical clustering AHC) were assessed based on the calculated fingerprints. The combination of UMAP with k-means and AHC methods allowed to obtain a good representativeness of odors by clusters, as well as the best visualization of the proximity of odorants on the basis of their molecular structures. The presence or absence of molecular substructures has been calculated on odorant in order to link chemical groups to odors. The results of this analysis bring out some associations for both the odor notes and the chemical structures of the molecules such as “woody” and “spicy” notes with allylic and bicyclic structures, “balsamic” notes with unsaturated rings, both “sulfurous” and “citrus” with aldehydes, alcohols, carboxylic acids, amines and sulfur compounds, and “oily”, “fatty” and “fruity” characterized by esters and with long carbon chains. Overall, the use of UMAP associated to clustering is a promising method to suggest hypotheses on the odorant structure-odor relationships.

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