Simon M. Humphrey

The University of Texas at Austin

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Co-Authors

Vincent M. Lynch

The University of Texas at Austin

Samuel G. Dunning

Carnegie Institution for Science

Joseph E. Reynolds

Sandia National Laboratories

Graeme Henkelman

The University of Texas at Austin

Jong‐San Chang

Zhengzhou University

Nolan W. Waggoner

The University of Texas at Austin

Paul T. Wood

University Hospital Limerick

Pranaw Kunal

The University of Texas at Austin

Ilich A. Ibarra

Universidad Nacional Autónoma de México

R. Eric Sikma

Miami University

Cooperative Institutions

The University of Texas at Austin

118

University of Cambridge

University of East Anglia

Centre National de la Recherche Scientifique

Korea Research Institute of Chemical Technology

Universidad Nacional Autónoma de México

Lawrence Berkeley National Laboratory

University of Manchester

University of California, Berkeley

Walker (United States)

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Multiple Areas of Magnetic Bistability in the Topological Ferrimagnet [Co₃(NC₅H₃(CO₂)₂-2,5)₂(μ₃-OH)₂(OH₂)₂]

Journal of the American Chemical Society (2004)

Simon M. Humphrey Paul T. Wood

Hydrothermal reaction of CoCl2 with the potassium salt of pyridine-2,3-dicarboxylic acid and excess base yields [Co3(NC5H3(CO2)2-2,5)2(μ3-OH)2(OH2)2], which has a three-dimensional structure based on hydroxide-bridged triangular chains. The magnetic behavior of this compound shows the presence of three distinct regions of magnetic bistability.

Ferrimagnetism

Bistability

Potassium hydroxide

Hydrothermal Synthesis

10.1021/ja046351l

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Citations (204)

Titanium, zinc and alkaline-earth metal complexes supported by bulky O,N,N,O-multidentate ligands: syntheses, characterisation and activity in cyclic esterpolymerisation

Dalton Transactions (2005)

Yann Sarazin Ruth H. Howard David L. Hughes Simon M. Humphrey Manfred Bochmann

The reactions of the bulky amino-bis(phenol) ligand Me(2)NCH(2)CH(2)N[CH(2)-3,5-Bu(t)(2)-C(6)H(2)OH-2](2)(1-H(2)) with Zn[N(SiMe(3))(2)](2)(4), [Mg[N(SiMe(3))(2)](2)](2)(5) and Ca[N(SiMe(3))(2)](2)(THF)(2)(6) yield the complexes 1-Zn, 1-Mg and 1-Ca in good yields. The X-ray structure of 1-Ca showed the complex to be dimeric, with calcium in a distorted octahedral coordination geometry. Five of the positions are occupied by an N(2)O(3) donor set, while the sixth is taken up by an intramolecular close contact to an o-Bu(t) substituent, a rare case of a Ca...H-C agostic interaction (Ca...H distances of 2.37 and 2.41 Angstroms). Another sterically hindered calcium complex, Ca[2-Bu(t)-6-(C(6)F(5)N=CH)C(6)H(3)O](2)(THF)(2).(C(7)H(8))(2/3)(7), was prepared by reaction of 6 with the iminophenol 2-Bu(t)-6-(C(6)F(5)N=CH)C(6)H(3)OH (3-H). According to the crystal structure 7 is monomeric and octahedral, with trans THF ligands. The complex Ti[N[CH(2)-3-Bu(t)-5-Me-C(6)H(2)O-2](2)[CH(2)CH(2)NMe(2)]](OPr(i))(2)(2-Ti) was prepared by treatment of Ti(OPr(i)(4)) with the new amino-bis(phenol) Me(2)NCH(2)CH(2)N[CH(2)-3-Bu(t)-5-Me-C(6)H(2)OH-2](2)(2-H(2)). The reduction of 2-Ti with sodium amalgam gave the titanium(III) salt Ti[N[CH(2)-3-Bu(t)-5-Me-C(6)H(2)O-2](2)[CH(2)CH(2)NMe(2)]](OPr(i))(2).Na(THF)(2)(8). A comparison of the X-ray structures of 2-Ti and 8 showed that the additional electron in 8 significantly reduced the intensity of the pi-bonding from the oxygen atoms of the isopropoxide groups to titanium. 1-Ca and 8 were active initiators for the ring-opening polymerisation of epsilon-caprolactone (up to 97% conversion of 200 equivalents in 2 hours) and yielded polymers with narrow molecular weight distributions.

Agostic interaction

Octahedral molecular geometry

10.1039/b511851d

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Citations (195)

CCDC 1024713: Experimental Crystal Structure Determination

The Cambridge Structural Database (2015)

Beau Saccoccia Alisha M. Bohnsack Nolan W. Waggoner Kyung Ho Cho Ji Sun Lee

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/cc13d982

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Citations (0)

CCDC 1024716: Experimental Crystal Structure Determination

The Cambridge Structural Database (2015)

Beau Saccoccia Alisha M. Bohnsack Nolan W. Waggoner Kyung Ho Cho Ji Sun Lee

10.5517/cc13d9c5

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Citations (0)

CCDC 1024711: Experimental Crystal Structure Determination

The Cambridge Structural Database (2015)

Beau Saccoccia Alisha M. Bohnsack Nolan W. Waggoner Kyung Ho Cho Ji Sun Lee

Crystal (programming language)

10.5517/cc13d960

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Computationally Assisted STEM and EXAFS Characterization of Tunable Rh/Au and Rh/Ag Bimetallic Nanoparticle Catalysts

Microscopy and Microanalysis (2017)

Stephen D. House Cecile S. Bonifacio Janis Timoshenko Pranaw Kunal Haiqin Wan

Bimetallic strip

Characterization

10.1017/s1431927617010819

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Citations (11)

CCDC 291278: Experimental Crystal Structure Determination

The Cambridge Structural Database (2006)

Luis F. Sánchez‐Barba D.L. Hughes Simon M. Humphrey Manfred Bochmann

Crystal (programming language)

10.5517/cc9s327

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Rapid Synthesis of Rhodium–Palladium Alloy Nanocatalysts

ChemCatChem (2017)

Graham W. Piburn Hao Li Pranaw Kunal Graeme Henkelman Simon M. Humphrey

Abstract The chemistry of metastable RhPd alloys is not well understood, and well‐characterized nanoparticle (NP) examples remain rare. Well‐defined and near‐monodisperse RhPd NPs were prepared in a simple one‐pot approach by using microwave‐assisted or conventional heating in reaction times as short as 30 s. The catalytic hydrogenation activity of supported RhPd NP catalysts revealed that short synthesis times resulted in the most‐active and most‐stable hydrogenation catalysts, whereas longer synthesis times promoted partial Rh‐Pd core–shell segregation. Relative to Rh NPs, RhPd NPs resisted deactivation over longer reaction times. Density functional theory (DFT) was employed to estimate the binding energies of H and alkenes on (1 1 1) Rh, Pd, and Rh 0.5 Pd 0.5 surfaces. The DFT results concurred with experiment and concluded that the alkene hydrogenation activity trend was of the order Pd<RhPd<Rh. Rh‐to‐Pd charge‐transfer in the RhPd alloys was found to play an important role in modulating the H binding energy.

Nanomaterial-based catalyst

Alkene

Dispersity

10.1002/cctc.201701133

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Citations (22)

Reversible Solid-State Isomerism of Azobenzene-Loaded Large-Pore Isoreticular Mg-CUK-1

Journal of the American Chemical Society (2020)

Junpeng He Kanchan Aggarwal Naman Katyal Shichao He Edward Chiang

A large-pore version of Mg-CUK-1, a water-stable metal–organic framework (MOF) with 1-D channels, was synthesized in basic water. Mg-CUK-1L has a BET surface area of 2896 m2 g–1 and shows stark selectivity for CO2 sorption over N2, O2, H2, and CH4. It displays reversible, multistep gated sorption of CO2 below 0.33 atm. The dehydrated single-crystal structure of Mg-CUK-1L confirms retention of the open-channel structure. The MOF can be loaded with organic molecules by immersion in hot melts, providing single crystals suitable for X-ray diffraction. trans-Azobenzene fills the channels in a 2 × 2 arrangement. Solid-state UV–vis spectroscopy reveals that azobenzene molecules undergo reversible trans–cis isomerization, despite being close-packed; this surprising result is confirmed by DFT-simulated UV–vis spectra.

Azobenzene

10.1021/jacs.9b13793

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Citations (19)

CCDC 938291: Experimental Crystal Structure Determination

The Cambridge Structural Database (2014)

Alisha M. Bohnsack Ilich A. Ibarra Vladimir I. Bakhmutov Vincent M. Lynch Simon M. Humphrey

10.5517/cc10hcgb

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Citations (0)