FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2904637584> ?p ?o ?g. }

• W2904637584 endingPage "358" @default.
• W2904637584 startingPage "343" @default.
• W2904637584 abstract "In order to define a robust level of theory using density functionals for investigating the reactivity of ruthenium complexes, we used benchmark wave function theory, with saturated basis sets to validate generalized gradient approximation (GGA), meta-GGA, and hyper-GGA functionals in the presence and absence of empirical dispersion and range-separated corrections. We first selected potentially suitable functionals that gave accurate predictions of the relative energetics of coordination isomers. These functionals were further evaluated for the chemical accuracy of their predicted geometric and electronic structures. For the latter, both the ionic and covalent interactions were considered. The reference level of theory for comparison was coupled-cluster perturbation theory using full treatment of singles and doubles (CCSD) with a saturated triple-ζ quality basis set (TZVP) and corresponding small-core, effective core potentials for ruthenium. Several population analysis methods were evaluated to predict the ionic interactions. We found that the atomic charges obtained from fitting the electrostatic potential provided the most reasonable estimates for the ruthenium complexes. The covalent interactions were quantified by considering the atomic compositions of Ru 4d x2- y2- and 4d z2-based frontier unoccupied orbitals. Comparison of more than two dozen functionals with reference data from high-level wave function calculations revealed trends that allowed for the formulation of an optimal hybrid density functional: PBE exchange and correlation functionals with 50% HF exchange component. This level of theory was found to reproduce the experimental structure of Ru(II) complexes. These complexes were used to investigate chemical speciation in a simplified model for an ionic liquid environment." @default.
• W2904637584 created "2018-12-22" @default.
• W2904637584 creator A5003666589 @default.
• W2904637584 creator A5033882381 @default.
• W2904637584 creator A5062170265 @default.
• W2904637584 date "2018-12-12" @default.
• W2904637584 modified "2023-09-23" @default.
• W2904637584 title "Evaluating Density Functionals by Examining Molecular Structures, Chemical Bonding, and Relative Energies of Mononuclear Ru–Cl–H–PR₃ Isomers" @default.
• W2904637584 cites W1650728208 @default.
• W2904637584 cites W1891413369 @default.
• W2904637584 cites W1919048594 @default.
• W2904637584 cites W1964132500 @default.
• W2904637584 cites W1964564850 @default.
• W2904637584 cites W1965030164 @default.
• W2904637584 cites W1968241508 @default.
• W2904637584 cites W1968842398 @default.
• W2904637584 cites W1974106178 @default.
• W2904637584 cites W1979274528 @default.
• W2904637584 cites W1980473944 @default.
• W2904637584 cites W1980625065 @default.
• W2904637584 cites W1981368803 @default.
• W2904637584 cites W1982356449 @default.
• W2904637584 cites W1983656816 @default.
• W2904637584 cites W1984599229 @default.
• W2904637584 cites W1985907489 @default.
• W2904637584 cites W1987017694 @default.
• W2904637584 cites W1988091937 @default.
• W2904637584 cites W1989621904 @default.
• W2904637584 cites W1991061950 @default.
• W2904637584 cites W1995783576 @default.
• W2904637584 cites W1996846370 @default.
• W2904637584 cites W1997012750 @default.
• W2904637584 cites W2003656771 @default.
• W2904637584 cites W2005264507 @default.
• W2904637584 cites W2007130527 @default.
• W2904637584 cites W2008423326 @default.
• W2904637584 cites W2011215428 @default.
• W2904637584 cites W2015723183 @default.
• W2904637584 cites W2023271753 @default.
• W2904637584 cites W2023428726 @default.
• W2904637584 cites W2023695570 @default.
• W2904637584 cites W2027568006 @default.
• W2904637584 cites W2027672471 @default.
• W2904637584 cites W2028632252 @default.
• W2904637584 cites W2029961407 @default.
• W2904637584 cites W2030687437 @default.
• W2904637584 cites W2030971064 @default.
• W2904637584 cites W2033279894 @default.
• W2904637584 cites W2033376841 @default.
• W2904637584 cites W2038533471 @default.
• W2904637584 cites W2038767330 @default.
• W2904637584 cites W2040606325 @default.
• W2904637584 cites W2041650662 @default.
• W2904637584 cites W2046270983 @default.
• W2904637584 cites W2049269775 @default.
• W2904637584 cites W2051469879 @default.
• W2904637584 cites W2053541017 @default.
• W2904637584 cites W2053901008 @default.
• W2904637584 cites W2054704030 @default.
• W2904637584 cites W2057831874 @default.
• W2904637584 cites W2058210956 @default.
• W2904637584 cites W2058848030 @default.
• W2904637584 cites W2060663633 @default.
• W2904637584 cites W2062852634 @default.
• W2904637584 cites W2068860009 @default.
• W2904637584 cites W2073517180 @default.
• W2904637584 cites W2073520902 @default.
• W2904637584 cites W2074105248 @default.
• W2904637584 cites W2078146328 @default.
• W2904637584 cites W2079252964 @default.
• W2904637584 cites W2079460619 @default.
• W2904637584 cites W2079935930 @default.
• W2904637584 cites W2082712943 @default.
• W2904637584 cites W2086957099 @default.
• W2904637584 cites W2092157292 @default.
• W2904637584 cites W2095100262 @default.
• W2904637584 cites W2095525211 @default.
• W2904637584 cites W2096747776 @default.
• W2904637584 cites W2102537419 @default.
• W2904637584 cites W2107029002 @default.
• W2904637584 cites W2117227809 @default.
• W2904637584 cites W2117307259 @default.
• W2904637584 cites W2119547517 @default.
• W2904637584 cites W2128408744 @default.
• W2904637584 cites W2130222487 @default.
• W2904637584 cites W2135261522 @default.
• W2904637584 cites W2139658121 @default.
• W2904637584 cites W2143981217 @default.
• W2904637584 cites W2150697053 @default.
• W2904637584 cites W2151220474 @default.
• W2904637584 cites W2161935361 @default.
• W2904637584 cites W2164120424 @default.
• W2904637584 cites W2169262306 @default.
• W2904637584 cites W2297724117 @default.
• W2904637584 cites W2306327682 @default.
• W2904637584 cites W2312594882 @default.
• W2904637584 cites W2312674414 @default.
• W2904637584 cites W2319902168 @default.

• next