How computational methods and relativistic effects influence the study of chemical reactions involving Ru‐NO complexes?
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24762
Abstract: Two treatments of relativistic effects, namely effective core potentials (ECP) and all‐electron scalar relativistic effects (DKH2), are used to obtain geometries and chemical reaction energies for a series of ruthenium complexes in B3LYP/def2‐TZVP calculations. Specifically,… read more here.
Keywords: influence study; relativistic effects; effects influence; computational methods ... See more keywords
Ligation kinetics as a probe for relativistic effects: Ligation of atomic coinage metal cations with ammonia
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Mass Spectrometry"
DOI: 10.1016/j.ijms.2016.06.007
Abstract: Abstract The kinetics for ammonia ligation of the three (d 10 ) transition metal coinage cations Cu + , Ag + and Au + were measured in an attempt to assess the role of relativistic… read more here.
Keywords: coinage metal; relativistic effects; metal; rate ... See more keywords
Relativistic effects in the NMR spectra of compounds containing heavy chalcogens
Sign Up to like & getrecommendations! Published in 2018 at "Mendeleev Communications"
DOI: 10.1016/j.mencom.2018.01.001
Abstract: An accurate and efficient prediction of the NMR spectra of organoelement compounds containing heavy elements is on the cutting edge of the modern chemistry. Reviewed herewith are the relativistic effects provided by heavy chalcogens on… read more here.
Keywords: effects nmr; relativistic effects; nmr spectra; heavy chalcogens ... See more keywords
Stepwise Deoxygenation of Nitrite as a Route to Two Families of Ruthenium Corroles: Group 8 Periodic Trends and Relativistic Effects.
Sign Up to like & getrecommendations! Published in 2017 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.7b00377
Abstract: Given the many applications of ruthenium porphyrins, the rarity of ruthenium corroles and the underdeveloped state of their chemistry are clearly indicative of an area ripe for significant breakthroughs. The tendency of ruthenium corroles to… read more here.
Keywords: relativistic effects; chemistry; ruvin; ruthenium corroles ... See more keywords
Hop-Skip-Jump: Monovalent Metals on the Surface of the Phenalenyl Radical
Sign Up to like & getrecommendations! Published in 2019 at "Organometallics"
DOI: 10.1021/acs.organomet.9b00564
Abstract: The phenalenyl radical (P) and its relatively stable cation and anion are of interest for applications in areas spanning magnetic materials and ligand development for reaction catalysis. We report on a broad investigation of the… read more here.
Keywords: relativistic effects; phenalenyl radical; jump monovalent; monovalent metals ... See more keywords
Relativistic effects in metallocorroles: comparison of molybdenum and tungsten biscorroles.
Sign Up to like & getrecommendations! Published in 2017 at "Chemical communications"
DOI: 10.1039/c7cc01549f
Abstract: The homoleptic sandwich compounds - Mo and W biscorroles - have afforded a novel platform for experimental studies of relativistic effects. A 200 mV difference in reduction potential and a remarkable 130 nm shift of… read more here.
Keywords: metallocorroles comparison; tungsten biscorroles; relativistic effects; molybdenum tungsten ... See more keywords
Quantum calculations of At-mediated halogen bonds: on the influence of relativistic effects
Sign Up to like & getrecommendations! Published in 2018 at "New Journal of Chemistry"
DOI: 10.1039/c8nj00484f
Abstract: The infuence of relativistic effects, more specifically of spin–orbit coupling (SOC), on the geometric and energetic features of halogen bonds mediated through astatine (At) has been investigated through quantum chemistry calculations. For complexes between ammonia… read more here.
Keywords: halogen bonds; relativistic effects; chemistry; quantum calculations ... See more keywords
Tidal and general relativistic effects in rocky planet formation at the substellar mass limit using N-body simulations
Sign Up to like & getrecommendations! Published in 2020 at "Astronomy and Astrophysics"
DOI: 10.1051/0004-6361/201937317
Abstract: Recent observational results show that very low mass stars and brown dwarfs are able to host close-in rocky planets. Low-mass stars are the most abundant stars in the Galaxy and the formation efficiency of their… read more here.
Keywords: substellar mass; relativistic effects; mass; formation ... See more keywords
The general relativistic effects on the magnetic moment in Earth’s gravity
Sign Up to like & getrecommendations! Published in 2018 at "Progress of Theoretical and Experimental Physics"
DOI: 10.1093/ptep/pty066
Abstract: The magnetic moment of free fermions in the Earth's gravitational field has been studied on the basis of the general relativity. Adopting the Schwarzschild metric for the background spacetime, the dipole coupling between the magnetic… read more here.
Keywords: moment; effects magnetic; relativistic effects; magnetic moment ... See more keywords
Weak correlation and strong relativistic effects on the hyperfine interaction in fluorine
Sign Up to like & getrecommendations! Published in 2021 at "Physical Review A"
DOI: 10.1103/physreva.104.062813
Abstract: Fatima Zahra Boualili, Messaoud Nemouchi, Michel Godefroid, and Per Jönsson Laboratoire d’Électronique Quantique, Faculté de Physique, USTHB, BP32, El-Alia, Algiers, Algeria Spectroscopy, Quantum Chemistry and Atmospheric Remote Sensing (SQUARES), CP160/09, Université libre de Bruxelles, 1050… read more here.
Keywords: strong relativistic; hyperfine interaction; effects hyperfine; relativistic effects ... See more keywords
Relativistic effects due to gravimagnetic moment of a rotating body
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review D"
DOI: 10.1103/physrevd.96.124013
Abstract: We compute exact Hamiltonian (and corresponding Dirac brackets) for spinning particle with gravimagnetic moment $\kappa$ in an arbitrary gravitational background. $\kappa=0$ corresponds to the Mathisson-Papapetrou-Tulczyjew-Dixon (MPTD) equations. $\kappa=1$ leads to modified MPTD equations with reasonable… read more here.
Keywords: rotating body; moment; gravimagnetic moment; relativistic effects ... See more keywords