Dihydropyrene as an Aromaticity Probe for Partially Quinoid Push-Pull Systems.
Sign Up to like & getrecommendations! Published in 2017 at "ChemPlusChem"
DOI: 10.1002/cplu.201700068
Abstract: Although aromaticity is a key concept in chemistry that is frequently used to explain the structure and reactivity of organic compounds, it remains challenging to actually measure this property. Proper probes allow for an experimental… read more here.
Keywords: aromaticity probe; aromaticity; push pull;
Bonding, Aromaticity and Isomerization of Furfuraldehyde through Off‐Nucleus Isotropic Magnetic Shielding
Sign Up to like & getrecommendations! Published in 2021 at "ChemistryOpen"
DOI: 10.1002/open.202100202
Abstract: Abstract Off‐nucleus isotropic magnetic shielding (σ iso(r)) and multi‐points nucleus independent chemical shift (NICS(0‐2 Å)) index were utilized to find the impacts of the isomerization of gas‐phase furfuraldehyde (FD) on bonding and aromaticity of FD. Multidimensional… read more here.
Keywords: aromaticity; isotropic magnetic; isomerization; bonding aromaticity ... See more keywords
Remarkable aromaticity of cobalt bis(dicarbollide) derivatives: a NICS study
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2272-6
Abstract: In this work, a novel study on aromaticity for a series of cobalt bis(dicarbollide) derivatives: $$[{\hbox {3-Co-}}({\hbox {1,2-C}}_{2}{\hbox {B}}_9{\hbox {H}}_9)_{2}{\hbox {RX}]^-}\, ({\hbox {R, X}}={\hbox {H}},{\hbox {NH}}_2,{\hbox {NO}}_2,{\hbox {CH}}_3, {\hbox {COH}},{\hbox {OCH}}_3,{\hbox {C}}_6{\hbox {H}}_5,{\hbox {Cl}}$$[3-Co-(1,2-C2B9H9)2RX]-(R, X=H,NH2,NO2,CH3,COH,OCH3,C6H5,Cl)… read more here.
Keywords: cobalt bis; aromaticity; hbox hbox; bis dicarbollide ... See more keywords
Spherical aromaticity in C-, Si-, and Ge-containing compounds
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2016.12.040
Abstract: Abstract Various dismutative structures of the form [E(EX)(EX2)]2 with E being C, Si, and/or Ge and X being some side group (H, CH3, F, or Cl) were studied with the special purpose of identifying signals… read more here.
Keywords: aromaticity; containing compounds; spherical aromaticity; aromaticity containing ... See more keywords
On the electronic structures and s/p-orbital aromaticity in the Hg3Al3+/−, Hg3Al3Li, and Hg3Al3Be+ clusters
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.03.010
Abstract: Abstract The equilibrium geometries, harmonic vibrational frequencies, stabilities, and chemical bonding of the low-lying states for all-metal Hg3Al3+/−, Hg3Al3Li, and Hg3Al3Be+ clusters are investigated using 2nd order Moller–Plesset perturbation theory. The extensive search for the… read more here.
Keywords: aromaticity; hg3al3 hg3al3li; hg3al3li hg3al3be; hg3al3be ... See more keywords
On the electronic structures and multiple aromaticity in the Ir3N32+/0/2− clusters and the Ir3N3M−/0 or Ir3N3M2 complexes with group IA/IIA metals
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.08.030
Abstract: Abstract The equilibrium geometries, stabilities, chemical bonding, and aromaticity of the ground state of iridium low-nitride Ir 3 N 3 2+/0/2− clusters and their metal complexes Ir 3 N 3 M −/0 (M = Li, Na, K… read more here.
Keywords: state; electronic structures; aromaticity; multiple aromaticity ... See more keywords
Four Electron Aromaticity in η3-Allyltetrylenes Ar-E-η3-Allyl E= Si, Ge, Sn, Pb
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.130735
Abstract: Abstract The electronic structure and the conjugation in allyltetrylenes Ar-E-η3-C3H4 (E= Si, Ge, Sn, Pb; Ar = С6H3Trip2 (1), Ph (1′)), which exhibit the unique symmetric η3-coordination among the allyl compounds of the main groups, were studied… read more here.
Keywords: electron; electron aromaticity; aromaticity allyltetrylenes; four electron ... See more keywords
Unconventional Aromaticity in Organometallics: The Power of Transition Metals.
Sign Up to like & getrecommendations! Published in 2019 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.9b00092
Abstract: Aromaticity, one of the most fundamental concepts in chemistry, has attracted considerable attention from both theoreticians and experimentalists. Much effort on aromaticity in organometallics has been devoted to metallabenzene and derivatives. In comparison, aromaticity in… read more here.
Keywords: aromaticity; transition; transition metals; chemistry ... See more keywords
Control and Switching of Aromaticity in Various All-Aza-Expanded Porphyrins: Spectroscopic and Theoretical Analyses.
Sign Up to like & getrecommendations! Published in 2017 at "Chemical reviews"
DOI: 10.1021/acs.chemrev.6b00313
Abstract: Modification of aromaticity is regarded as one of the most interesting and important research topics in the field of physical organic chemistry. Particularly, porphyrins and their analogues (porphyrinoids) are attractive molecules for exploring various types… read more here.
Keywords: aromaticity various; aromaticity; expanded porphyrins; switching aromaticity ... See more keywords
Stabilizing a 20-Electron Metallaazulyne by Aromaticity.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c00594
Abstract: The 18-electron rule states that metal complexes with 18 valence electron metal centers are thermodynamically stable because nine valence orbitals of transition metals including one s orbital, three p orbitals, and five d orbitals can… read more here.
Keywords: stabilizing electron; electron metallaazulyne; electron; aromaticity stabilizing ... See more keywords
Aromaticity-Driven Molecular Structural Variation and Electronic Configuration Alternation: An Example of Cyclic π Conjugation Involving a Mo-Mo δ Bond.
Sign Up to like & getrecommendations! Published in 2017 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.7b02133
Abstract: We have synthesized and characterized the mixed-ligand dimolybdenum paddlewheel complex Na[(DAniF)3Mo2(C3S5)] (Na[1]; DAniF = N,N'-di-p-anisylformamidinate, dmit = 1,3-dithiole-2-thione-4,5-dithiolate), which has a six-membered chelating [Mo2S2C2] ring created by equatorial coordination of the dmit (C3S5) ligand to… read more here.
Keywords: aromaticity; c3s5; bond; core ... See more keywords