FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2014760798> ?p ?o ?g. }

• W2014760798 endingPage "6328" @default.
• W2014760798 startingPage "6317" @default.
• W2014760798 abstract "The structure and bonding in cis-HMn(CO)4PPh3 have been studied by low-temperature neutron and high-resolution X-ray diffraction, the latter study using a charge-coupled device (CCD) area detector. A charge density analysis, including the deformation density, a full topological analysis of ρ, and selected topological analysis of −∇2ρ, has been conducted. cis-HMn(CO)4PPh3 adopts an approximately octahedral geometry, the largest deviation being the C(1)−Mn−C(3) angle of 160.0(1)°. The hydride ligand (Mn−H(1), 1.573(2) Å) is nucleophilic in nature (i.e., hydridic, with an effective atomic charge of −0.4e) and makes a short contact (2.101(3) Å) with an electrophilic (+0.3e) ortho phenyl hydrogen. The electrostatic component of the Hδ+···Hδ- interaction energy is calculated to be 5.7 kcal/mol from the experimental data. This electrostatic evidence coupled with the geometry (C−H···H 129.0(2)° and H···H−Mn 126.5(1)°) and the identification of an H···H bond path in the charge density distribution strongly supports the characterization of this interaction as an intramolecular C−H···H−Mn hydrogen bond. Both the deformation density and the topological study clearly illustrate the σ-donor nature of both the H−Mn and Ph3P−Mn interactions and the σ-donor/π-acceptor nature of the manganese−carbonyl bonds. The topological study further confirms the decrease in C−O bond order upon coordination to the metal and demonstrates for the first time by this method that the metal−ligand bonds, although showing characteristics of a closed-shell interaction, do have a significant dative covalent component to the bond. The latter is reinforced by a study of the derived Mn d-orbital populations, in which populations of the dz2 and dx2-y2 orbitals are significantly higher than would be predicted by a simple crystal field theory model of metal−ligand bonding." @default.
• W2014760798 created "2016-06-24" @default.
• W2014760798 creator A5022980951 @default.
• W2014760798 creator A5049259483 @default.
• W2014760798 creator A5050108272 @default.
• W2014760798 creator A5054976978 @default.
• W2014760798 date "1998-11-01" @default.
• W2014760798 modified "2023-09-26" @default.
• W2014760798 title "Experimental Charge Density and Neutron Structural Study of <i>cis</i>-HMn(CO)₄PPh₃: Comprehensive Analysis of Chemical Bonding and Evidence for a C−H···H−Mn Hydrogen Bond" @default.
• W2014760798 cites W1624531027 @default.
• W2014760798 cites W1669773687 @default.
• W2014760798 cites W1968120538 @default.
• W2014760798 cites W1969169061 @default.
• W2014760798 cites W1969862780 @default.
• W2014760798 cites W1971135396 @default.
• W2014760798 cites W1972508601 @default.
• W2014760798 cites W1975303195 @default.
• W2014760798 cites W1975756228 @default.
• W2014760798 cites W1983470207 @default.
• W2014760798 cites W1988608987 @default.
• W2014760798 cites W1989924678 @default.
• W2014760798 cites W1991127835 @default.
• W2014760798 cites W1994178208 @default.
• W2014760798 cites W1996253019 @default.
• W2014760798 cites W1998081760 @default.
• W2014760798 cites W2003394371 @default.
• W2014760798 cites W2004222593 @default.
• W2014760798 cites W2009549468 @default.
• W2014760798 cites W2010400676 @default.
• W2014760798 cites W2013077114 @default.
• W2014760798 cites W2016174082 @default.
• W2014760798 cites W2019555851 @default.
• W2014760798 cites W2022887974 @default.
• W2014760798 cites W2024386808 @default.
• W2014760798 cites W2027060437 @default.
• W2014760798 cites W2028043239 @default.
• W2014760798 cites W2028515103 @default.
• W2014760798 cites W2029083068 @default.
• W2014760798 cites W2031981827 @default.
• W2014760798 cites W2032598178 @default.
• W2014760798 cites W2033086110 @default.
• W2014760798 cites W2034887381 @default.
• W2014760798 cites W2037111323 @default.
• W2014760798 cites W2037308395 @default.
• W2014760798 cites W2037930032 @default.
• W2014760798 cites W2039423669 @default.
• W2014760798 cites W2041114984 @default.
• W2014760798 cites W2041521520 @default.
• W2014760798 cites W2043789384 @default.
• W2014760798 cites W2046347407 @default.
• W2014760798 cites W2049576768 @default.
• W2014760798 cites W2049803423 @default.
• W2014760798 cites W2049850818 @default.
• W2014760798 cites W2050209349 @default.
• W2014760798 cites W2051660181 @default.
• W2014760798 cites W2060685551 @default.
• W2014760798 cites W2064526829 @default.
• W2014760798 cites W2067879578 @default.
• W2014760798 cites W2069561705 @default.
• W2014760798 cites W2072762849 @default.
• W2014760798 cites W2073227811 @default.
• W2014760798 cites W2073456741 @default.
• W2014760798 cites W2073951912 @default.
• W2014760798 cites W2074495247 @default.
• W2014760798 cites W2074971812 @default.
• W2014760798 cites W2077427344 @default.
• W2014760798 cites W2079867659 @default.
• W2014760798 cites W2081266888 @default.
• W2014760798 cites W2082182928 @default.
• W2014760798 cites W2082354400 @default.
• W2014760798 cites W2083576150 @default.
• W2014760798 cites W2085437737 @default.
• W2014760798 cites W2085989965 @default.
• W2014760798 cites W2087147492 @default.
• W2014760798 cites W2087543005 @default.
• W2014760798 cites W2094868407 @default.
• W2014760798 cites W2099693402 @default.
• W2014760798 cites W2109610943 @default.
• W2014760798 cites W2117074047 @default.
• W2014760798 cites W2142535239 @default.
• W2014760798 cites W2142775980 @default.
• W2014760798 cites W2144332006 @default.
• W2014760798 cites W2171701038 @default.
• W2014760798 cites W2232227478 @default.
• W2014760798 cites W2949097312 @default.
• W2014760798 cites W2950228772 @default.
• W2014760798 cites W3005256460 @default.
• W2014760798 cites W4300792623 @default.
• W2014760798 doi "https://doi.org/10.1021/ic9809660" @default.
• W2014760798 hasPublicationYear "1998" @default.
• W2014760798 type Work @default.
• W2014760798 sameAs 2014760798 @default.
• W2014760798 citedByCount "55" @default.
• W2014760798 countsByYear W20147607982012 @default.
• W2014760798 countsByYear W20147607982013 @default.
• W2014760798 countsByYear W20147607982014 @default.
• W2014760798 countsByYear W20147607982016 @default.
• W2014760798 countsByYear W20147607982017 @default.

• next