Au21S(SAdm)15: Crystal Structure, Mass Spectrometry, Optical Spectroscopy, and First-Principles Theoretical Analysis

2017 ◽  
Vol 121 (20) ◽  
pp. 10865-10869 ◽  
Author(s):  
Tanya C. Jones ◽  
Luca Sementa ◽  
Mauro Stener ◽  
Kevin J. Gagnon ◽  
Viraj Dhanushka Thanthirige ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Theoretical Analysis ◽  
Optical Spectroscopy ◽  
First Principles

Au36(SPh)24Nanomolecules: X-ray Crystal Structure, Optical Spectroscopy, Electrochemistry, and Theoretical Analysis

2014 ◽  
Vol 118 (49) ◽  
pp. 14157-14167 ◽  
Author(s):  
Praneeth Reddy Nimmala ◽  
Stefan Knoppe ◽  
Vijay Reddy Jupally ◽  
Jared H. Delcamp ◽  
Christine M. Aikens ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Theoretical Analysis ◽  
Optical Spectroscopy ◽  
X Ray

scholarly journals Exploring the Structural Chemistry of Pyrophosphoramides: N,N′,N″,N‴-Tetraisopropylpyrophosphoramide

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 149-163
Author(s):  
Duncan Micallef ◽  
Liana Vella-Zarb ◽  
Ulrich Baisch
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Hydrogen Bonding ◽  
Nmr Spectroscopy ◽  
Ir Spectroscopy ◽  
Room Temperature ◽  
Intermolecular Hydrogen Bonding ◽  
X Ray Diffraction ◽  
X Ray

N,N′,N″,N‴-Tetraisopropylpyrophosphoramide 1 is a pyrophosphoramide with documented butyrylcholinesterase inhibition, a property shared with the more widely studied octamethylphosphoramide (Schradan). Unlike Schradan, 1 is a solid at room temperature making it one of a few known pyrophosphoramide solids. The crystal structure of 1 was determined by single-crystal X-ray diffraction and compared with that of other previously described solid pyrophosphoramides. The pyrophosphoramide discussed in this study was synthesised by reacting iso-propyl amine with pyrophosphoryl tetrachloride under anhydrous conditions. A unique supramolecular motif was observed when compared with previously published pyrophosphoramide structures having two different intermolecular hydrogen bonding synthons. Furthermore, the potential of a wider variety of supramolecular structures in which similar pyrophosphoramides can crystallise was recognised. Proton (1H) and Phosphorus 31 (31P) Nuclear Magnetic Resonance (NMR) spectroscopy, infrared (IR) spectroscopy, mass spectrometry (MS) were carried out to complete the analysis of the compound.

scholarly journals Structural basis of antigen recognition: crystal structure of duck egg lysozyme

2017 ◽  
Vol 73 (11) ◽  
pp. 910-920 ◽  
Author(s):  
David Brent Langley ◽  
Ben Crossett ◽  
Peter Schofield ◽  
Jenny Jackson ◽  
Mahdi Zeraati ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Binding Affinity ◽  
Anas Platyrhynchos ◽  
Antigen Recognition ◽  
Pekin Duck ◽  
Structural Basis ◽  
Primary Sequence ◽  
Duck Egg ◽  
Differential Affinity

Duck egg lysozyme (DEL) is a widely used model antigen owing to its capacity to bind with differential affinity to anti-chicken egg lysozyme antibodies. However, no structures of DEL have so far been reported, and the situation had been complicated by the presence of multiple isoforms and conflicting reports of primary sequence. Here, the structures of two DEL isoforms from the eggs of the commonly used Pekin duck (Anas platyrhynchos) are reported. Using structural analyses in combination with mass spectrometry, non-ambiguous DEL primary sequences are reported. Furthermore, the structures and sequences determined here enable rationalization of the binding affinity of DEL for well documented landmark anti-lysozyme antibodies.

Electronic band-offsets across Cu2O/BaZrO3 heterojunction and its stable photo-electro-chemical response: First-principles theoretical analysis and experimental optimization

2017 ◽  
Vol 113 ◽  
pp. 503-511 ◽  
Author(s):  
Dipika Sharma ◽  
Rishibrind Kumar Upadhyay ◽  
Biswarup Satpati ◽  
Vibha R. Satsangi ◽  
Rohit Shrivastav ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
First Principles ◽  
Electronic Band ◽  
Band Offsets ◽  
Experimental Optimization ◽  
Chemical Response

Crystal structure, compressibility and possible phase transitions in \boldvarepsilon-FeSi studied by first-principles pseudopotential calculations

1999 ◽  
Vol 55 (4) ◽  
pp. 484-493 ◽  
Author(s):  
Lidunka Vočadlo ◽  
Geoffrey D. Price ◽  
I. G. Wood
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
Stable Phase ◽  
Third Order ◽  
First Derivative ◽  
Pseudopotential Calculations ◽  
Cscl Type ◽  
Murnaghan Equation

An investigation of the relative stability of the FeSi structure and of some hypothetical polymorphs of FeSi has been made by first-principles pseudopotential calculations. It has been shown that the observed distortion from ideal sevenfold coordination is essential in stabilizing the FeSi structure relative to one of the CsCl type. Application of high pressure to FeSi is predicted to produce a structure having nearly perfect sevenfold coordination. However, it appears that FeSi having a CsCl-type structure will be the thermodynamically most stable phase for pressures greater than 13 GPa. Fitting of the calculated internal energy vs volume for the FeSi structure to a third-order Birch–Murnaghan equation of state led to values, at T = 0 K, for the bulk modulus, K 0, and for its first derivative with respect to pressure, K 0′, of 227 GPa and 3.9, respectively.

First-principles calculations of crystal structure of Ag x Zn 1-x O alloys

2009 ◽  
Author(s):  
Qixin Wan ◽  
Zhihua Xiong ◽  
Dongmei Li ◽  
Guodong Liu
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
First Principles Calculations
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