FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4297258529> ?p ?o ?g. }

• W4297258529 endingPage "2071" @default.
• W4297258529 startingPage "2060" @default.
• W4297258529 abstract "Abstract The molecular geometry of new titanium(IV) and oxidozirconium(IV) phenylacetohydroxamate complexes [TiCl 2 (L1) 2 ] (I) and [ZrO(L1) 2 ] (II) (where L1 = Potassium phenylacetohydroxamate = C 6 H 5 CH 2 CONHOK) computed by B3LYP/6‐311++G(d,p) method has shown these to be distorted octahedral and square pyramidal, respectively. A comparison of computed characteristic bond lengths (CO, CN, and NO) of complexes with that of free ligand has shown chelation through carbonyl and hydroxamic oxygen atoms (O, O coordination). The TiO/ZrO bond lengths in complexes are suggestive of weak coordination through (carbonyl CO) and strong covalent (hydroxamic NO) bonding of the ligand. The magnitude of ClTiCl bond angle involving two chloride atoms is suggestive of cis‐conformation at titanium metal in (I). The thermodynamic parameters Gibbs free energy, enthalpy, entropy, nuclear internal energy, constant volume heat capacity, and internal energy of ligand and complexes have been computed. From the energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the global reactivity descriptors such as ionization potential (IP), electron affinity (EA), chemical potential ( μ ), hardness ( η ), softness ( S ), electronegativity ( χ ), electrophilicity index ( ω ), and dipole moment have been calculated. The computed vibrational frequencies, 1 H and 13 C NMR spectra have substantiated the molecular structure of complexes. The thermal behavior of complexes has been studied by thermogravimetric techniques (TGA, DTG, and DTA) in N 2 atmosphere has shown complexes are thermally stable." @default.
• W4297258529 created "2022-09-28" @default.
• W4297258529 creator A5002643396 @default.
• W4297258529 creator A5021774821 @default.
• W4297258529 creator A5023943823 @default.
• W4297258529 creator A5027878198 @default.
• W4297258529 creator A5039174031 @default.
• W4297258529 creator A5079688332 @default.
• W4297258529 date "2022-09-27" @default.
• W4297258529 modified "2023-10-16" @default.
• W4297258529 title "Density functional theory studies on molecular geometry, spectroscopy, <scp>HOMO</scp>–<scp>LUMO</scp> and reactivity descriptors of titanium(<scp>IV</scp>) and oxidozirconium(<scp>IV</scp>) complexes of phenylacetohydroxamic acid" @default.
• W4297258529 cites W1965423682 @default.
• W4297258529 cites W1966491171 @default.
• W4297258529 cites W1981017880 @default.
• W4297258529 cites W1982905773 @default.
• W4297258529 cites W1988982985 @default.
• W4297258529 cites W1995771642 @default.
• W4297258529 cites W1999280480 @default.
• W4297258529 cites W2003122906 @default.
• W4297258529 cites W2012835124 @default.
• W4297258529 cites W2015434513 @default.
• W4297258529 cites W2020449470 @default.
• W4297258529 cites W2028781077 @default.
• W4297258529 cites W2028856433 @default.
• W4297258529 cites W2031256575 @default.
• W4297258529 cites W2036503595 @default.
• W4297258529 cites W2046807161 @default.
• W4297258529 cites W2047937197 @default.
• W4297258529 cites W2048527172 @default.
• W4297258529 cites W2054164390 @default.
• W4297258529 cites W2056281229 @default.
• W4297258529 cites W2057161941 @default.
• W4297258529 cites W2064398928 @default.
• W4297258529 cites W2067154070 @default.
• W4297258529 cites W2070711340 @default.
• W4297258529 cites W2083526260 @default.
• W4297258529 cites W2084853179 @default.
• W4297258529 cites W2085309239 @default.
• W4297258529 cites W2085441718 @default.
• W4297258529 cites W2087837315 @default.
• W4297258529 cites W2088056449 @default.
• W4297258529 cites W2089635262 @default.
• W4297258529 cites W2101958915 @default.
• W4297258529 cites W2106227686 @default.
• W4297258529 cites W2120944595 @default.
• W4297258529 cites W2138070611 @default.
• W4297258529 cites W2147131626 @default.
• W4297258529 cites W2168940441 @default.
• W4297258529 cites W2170665880 @default.
• W4297258529 cites W2396040258 @default.
• W4297258529 cites W2521442883 @default.
• W4297258529 cites W2549292114 @default.
• W4297258529 cites W2618824900 @default.
• W4297258529 cites W2754469636 @default.
• W4297258529 cites W2763010208 @default.
• W4297258529 cites W2768408080 @default.
• W4297258529 cites W2782075618 @default.
• W4297258529 cites W2790683861 @default.
• W4297258529 cites W2792868198 @default.
• W4297258529 cites W2792999167 @default.
• W4297258529 cites W2805073018 @default.
• W4297258529 cites W2885562544 @default.
• W4297258529 cites W2892001514 @default.
• W4297258529 cites W2902869579 @default.
• W4297258529 cites W2909153878 @default.
• W4297258529 cites W2922186408 @default.
• W4297258529 cites W2944623344 @default.
• W4297258529 cites W2949745494 @default.
• W4297258529 cites W2954920631 @default.
• W4297258529 cites W2955356648 @default.
• W4297258529 cites W2968941798 @default.
• W4297258529 cites W2972516149 @default.
• W4297258529 cites W3003013319 @default.
• W4297258529 cites W3015529800 @default.
• W4297258529 cites W3096465049 @default.
• W4297258529 cites W3152822188 @default.
• W4297258529 cites W3199337749 @default.
• W4297258529 cites W4231649355 @default.
• W4297258529 doi "https://doi.org/10.1002/jcc.27004" @default.
• W4297258529 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36165982" @default.
• W4297258529 hasPublicationYear "2022" @default.
• W4297258529 type Work @default.
• W4297258529 citedByCount "1" @default.
• W4297258529 crossrefType "journal-article" @default.
• W4297258529 hasAuthorship W4297258529A5002643396 @default.
• W4297258529 hasAuthorship W4297258529A5021774821 @default.
• W4297258529 hasAuthorship W4297258529A5023943823 @default.
• W4297258529 hasAuthorship W4297258529A5027878198 @default.
• W4297258529 hasAuthorship W4297258529A5039174031 @default.
• W4297258529 hasAuthorship W4297258529A5079688332 @default.
• W4297258529 hasConcept C115624301 @default.
• W4297258529 hasConcept C116569031 @default.
• W4297258529 hasConcept C121332964 @default.
• W4297258529 hasConcept C14158195 @default.
• W4297258529 hasConcept C147789679 @default.
• W4297258529 hasConcept C155860418 @default.
• W4297258529 hasConcept C170493617 @default.
• W4297258529 hasConcept C177293861 @default.

• next