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

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.

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

Atmospherically relevant acrolein–water complexes: spectroscopic evidence of aldehyde hydration and oxygen atom exchange

2019 ◽  
Vol 21 (42) ◽  
pp. 23559-23566 ◽  
Author(s):  
Weixing Li ◽  
Assimo Maris ◽  
Camilla Calabrese ◽  
Imanol Usabiaga ◽  
Wolf D. Geppert ◽  
...  
Keyword(s):  
Oxygen Atom ◽  
Oxygen Exchange ◽  
Rotational Spectroscopy ◽  
Spectroscopic Evidence ◽  
Isotopic Studies ◽  
Atmospherically Relevant

Rotational spectroscopy and isotopic studies evidence oxygen exchange in water complexes of atmospherically important acrolein.

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).

scholarly journals Dynamic chiral self-recognition in aromatic dimers of styrene oxide revealed by rotational spectroscopy

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Sérgio R. Domingos ◽  
Cristóbal Pérez ◽  
Nora M. Kreienborg ◽  
Christian Merten ◽  
Melanie Schnell
Keyword(s):  
Styrene Oxide ◽  
Intermolecular Forces ◽  
Molecular Structures ◽  
Conformational Space ◽  
Rotational Spectroscopy ◽  
Self Recognition ◽  
Quantum Chemistry Calculations ◽  
Conformational Landscape ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractChiral molecular recognition is a pivotal phenomenon in biomolecular science, governed by subtle balances of intermolecular forces that are difficult to quantify. Non-covalent interactions involving aromatic moieties are particularly important in this realm, as recurring motifs in biomolecular aggregation. In this work, we use high-resolution broadband rotational spectroscopy to probe the dynamic conformational landscape enclosing the self-pairing topologies of styrene oxide, a chiral aromatic system. We reach a definite assignment of four homochiral and two heterochiral dimers using auxiliary quantum chemistry calculations as well as structure-solving methods based on experimental isotopic information. A complete picture of the dimer conformational space is obtained, and plausible routes for conformational relaxation are derived. Molecular structures are discussed in terms of conformational flexibility, the concerted effort of weak intermolecular interactions, and their role in the expression of the molecular fit.

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.

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