Preparation, characterization, and x-ray crystal structures of S2I4(MF6)2 (M = As, Sb) and the electronic structure of the highly .pi.-bonded eclipsed disulfur tetraiodine(2+) cation: thermodynamic considerations and the nonexistence of SI3AsF6(s)

Inorganic Chemistry ◽

10.1021/ic00028a028 ◽

1992 ◽

Vol 31 (2) ◽

pp. 273-283 ◽

Author(s):

Michael P. Murchie ◽

James P. Johnson ◽

Jack Passmore ◽

George W. Sutherland ◽

Mahmoud Tajik ◽

...

Keyword(s):

Electronic Structure ◽

Crystal Structures ◽

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Investigation on Average and Local Crystal Structures and Electronic Structure Change of Li-Rich Solid Solution Cathode Material 0.4Li2MnO3-0.6LiMn1/3Ni1/3Co1/3O2 during Charge-Discharge Process Using Neutron Beam and Synchrotron X-Ray Sources and First-Principles Calculations

ECS Meeting Abstracts ◽

10.1149/ma2016-03/2/1007 ◽

2016 ◽

Keyword(s):

Solid Solution ◽

Electronic Structure ◽

Cathode Material ◽

Crystal Structures ◽

First Principles ◽

Structure Change ◽

Discharge Process ◽

First Principles Calculations ◽

X Ray ◽

Charge Discharge

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ChemInform Abstract: Preparation, Characterization, and X-Ray Crystal Structures of S2I4( MF6)2 (M: As, Sb) and the Electronic Structure of the Highly π- Bonded Eclipsed Disulfur Tetraiodine(2+) Cation: Thermodynamic Considerations and the Nonexistence of

10.1002/chin.199226029 ◽

2010 ◽

Vol 23 (26) ◽

pp. no-no

Author(s):

M. P. MURCHIE ◽

J. P. JOHNSON ◽

J. PASSMORE ◽

G. W. SUTHERLAND ◽

M. TAJIK ◽

...

Keyword(s):

Electronic Structure ◽

Crystal Structures ◽

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Syntheses of [F5TeNH3][AsF6], [F5TeN(H)Xe][AsF6], and F5TeNF2 and Characterization by Multi-NMR and Raman Spectroscopy and by Electronic Structure Calculations: The X-Ray Crystal Structures of α- and β-F5TeNH2, [F5TeNH3][AsF6], and [F5TeN(H)Xe][AsF6].

10.1002/chin.200622013 ◽

2006 ◽

Vol 37 (22) ◽

Author(s):

Barbara Fir ◽

J. Marc Whalen ◽

Helene P. A. Mercier ◽

David A. Dixon ◽

Gary J. Schrobilgen

Keyword(s):

Raman Spectroscopy ◽

Electronic Structure ◽

Crystal Structures ◽

Electronic Structure Calculations ◽

X Ray ◽

Structure Calculations

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ErNi2.23Al2.77 and YbNi2.31Al2.69 – i3 superstructures of the CaCu5 type

Zeitschrift für Kristallographie - Crystalline Materials ◽

10.1515/zkri-2021-2011 ◽

2021 ◽

Vol 0 (0) ◽

Author(s):

Nazar Zaremba ◽

Ihor Muts ◽

Volodymyr Pavlyuk ◽

Viktor Hlukhyy ◽

Rainer Pöttgen ◽

...

Keyword(s):

Electronic Structure ◽

Single Crystal ◽

Crystal Structures ◽

Electronic Structure Calculations ◽

Crystal Chemical ◽

Muffle Furnace ◽

Space Group ◽

X Ray ◽

Structure Calculations

Abstract The title compounds have been synthesized by reaction of the elements in sealed tantalum crucibles in a muffle furnace using special annealing sequences. The crystal structures of YbNi2.31Al2.69 (R1 = 0.0100 for 212 F 2 values and 18 variables) and for ErNi2.23Al2.77 (R1 = 0.0154 for 255 F 2 values and 18 variables) were refined from single crystal X-ray data. They belong to the YNi2Al3 type (i3 superstructure of CaCu5) with the following crystallographic parameters: space group P 6 / m m m $P6/mmm$ , Pearson’s symbol hP18, Z = 3, a = 8.2723(12), c = 4.0672(8) Å, V = 241.03(8) Å3 for YbNi2.31Al2.69 and a = 8.9109(13), c = 4.0669(8) Å, V = 279.66(8) Å3 for ErNi2.23Al2.77. The crystal chemical discussion is supported by electronic structure calculations.

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Iron Tricarbonyl α-Diimine Complexes: Synthesis, Characterization, and Electronic Structure Based on X-ray Crystal Structures

10.1016/j.poly.2021.115168 ◽

2021 ◽

pp. 115168

Author(s):

Julia A. Brown ◽

Alexandra L. Chaparro ◽

Leah C. McCarthy ◽

Sophia C. Moniodes ◽

Erin E. Ostrowski ◽

...

Keyword(s):

Electronic Structure ◽

Crystal Structures ◽

X Ray ◽

Iron Tricarbonyl ◽

Diimine Complexes

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Reply to “Comment on ‘Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis’”

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.9b00606 ◽

2019 ◽

Vol 59 (9) ◽

pp. 3609-3610

Author(s):

Helena W. Qi ◽

Heather J. Kulik

Keyword(s):

Electronic Structure ◽

Crystal Structures ◽

Structure Analysis ◽

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Faculty Opinions recommendation of Comment on "Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis".

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.736717161.793565859 ◽

2019 ◽

Author(s):

Wladek Minor ◽

David Cooper

Keyword(s):

Electronic Structure ◽

Crystal Structures ◽

Structure Analysis ◽

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Exceptional Electronic Modulation of Porphyrins throughmeso-Arylethynyl Groups. Electronic Spectroscopy, Electronic Structure, and Electrochemistry of [5,15-Bis[(aryl)ethynyl]- 10,20-diphenylporphinato]zinc(II) Complexes. X-ray Crystal Structures of [5,15-Bis[(4‘-fluorophenyl)ethynyl]- 10,20-diphenylporphinato]zinc(II) and 5,15-Bis[(4‘-methoxyphenyl)ethynyl]-10,20-diphenylporphyrin

Journal of the American Chemical Society ◽

10.1021/ja962403y ◽

1996 ◽

Vol 118 (47) ◽

pp. 11854-11864 ◽

Author(s):

Steven M. LeCours ◽

Stephen G. DiMagno ◽

Michael J. Therien

Keyword(s):

Electronic Structure ◽

Crystal Structures ◽

Electronic Spectroscopy ◽

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Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.9b00144 ◽

2019 ◽

Vol 59 (5) ◽

pp. 2199-2211 ◽

Author(s):

Helena W. Qi ◽

Heather J. Kulik

Keyword(s):

Electronic Structure ◽

Crystal Structures ◽

Structure Analysis ◽

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X-Ray Crystal Structures of [XF6][Sb2F11] (X: Cl, Br, I);35,37Cl,79,81Br, and127I NMR Studies and Electronic Structure Calculations of the XF6+ Cations.

10.1002/chin.200501004 ◽

2005 ◽

Vol 36 (1) ◽

Author(s):

John F. Lehmann ◽

Gary J. Schrobilgen ◽

Karl O. Christe ◽

Andreas Kornath ◽

Reijo J. Suontamo

Keyword(s):

Electronic Structure ◽

Crystal Structures ◽

Electronic Structure Calculations ◽

Nmr Studies ◽

X Ray ◽

Structure Calculations

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