Analysis of Conformational Polymorphism in Pharmaceutical Solids Using Solid-State NMR and Electronic Structure Calculations

2006 ◽  
Vol 110 (15) ◽  
pp. 7766-7776 ◽  
Author(s):  
Jay R. Smith ◽  
Weizong Xu ◽  
Daniel Raftery
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Solid State Nmr ◽  
Electronic Structure Calculations ◽  
Pharmaceutical Solids ◽  
Conformational Polymorphism ◽  
Structure Calculations

High solid-state luminescence in propeller-shaped AIE-active pyridine–ketoiminate–boron complexes

2015 ◽  
Vol 13 (20) ◽  
pp. 5775-5782 ◽  
Author(s):  
Yanping Wu ◽  
Zhenyu Li ◽  
Qingsong Liu ◽  
Xiaoqing Wang ◽  
Hui Yan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Quantum Yield ◽  
Stokes Shift ◽  
Electronic Structure Calculations ◽  
High Quantum Yield ◽  
X Ray ◽  
Boron Complexes ◽  
Structure Calculations ◽  
State Luminescence

Two pyridine-ketoiminate-based organoboron complexes were demonstrated to possess aggregation-induced emission, large Stokes shift and high quantum yield in the solid-state, which were rationalized through X-ray crystal analysis and electronic structure calculations.

Accurate solid-state band gaps via screened hybrid electronic structure calculations

2008 ◽  
Vol 129 (1) ◽  
pp. 011102 ◽  
Author(s):  
Edward N. Brothers ◽  
Artur F. Izmaylov ◽  
Jacques O. Normand ◽  
Verónica Barone ◽  
Gustavo E. Scuseria
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Electronic Structure Calculations ◽  
Band Gaps ◽  
State Band ◽  
Structure Calculations

Structure and Chemical Bonding of PrRuSn

2008 ◽  
Vol 63 (9) ◽  
pp. 1062-1068 ◽  
Author(s):  
Jan F. Riecken ◽  
Adel F. Al Alam ◽  
Bernard Chevalier ◽  
Samir F. Matar ◽  
Rainer Pöttgen
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Chemical Bonding ◽  
Three Dimensional ◽  
Electronic Structure Calculations ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Arc Melting ◽  
Solid State Structures ◽  
Structure Calculations

The new ternary stannide PrRuSn was synthesized from the elements via arc-melting. PrRuSn is isopointal to the orthorhombic TiNiSi-type structure, space group Pnma. The structure was characterized by X-ray powder and single crystal diffraction: a = 761.7(2), b = 483.9(2) and c = 730.3(3) pm, wR2 = 0.0386, 433 F2 values, 20 variables. The ruthenium and tin atoms in PrRuSn build up a three-dimensional [RuSn] polyanionic network with Ru-Sn distances in the range 268 - 274 pm. The praseodymium atoms fill channels within the polyanion. They bind to the network via short Pr-Ru distances of 301 and 302 pm. Electronic structure calculations on PrRuSn and isopointal PrPdSn underline these features and reveal strong T-Sn (T = Ru, Pd) interactions within both solid state structures.

AIE-active organoboron complexes with highly efficient solid-state luminescence and their application as gas sensitive materials

2015 ◽  
Vol 44 (31) ◽  
pp. 14063-14070 ◽  
Author(s):  
Shuwen Gong ◽  
Qingsong Liu ◽  
Xiaoqing Wang ◽  
Bo Xia ◽  
Zhipeng Liu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Quantum Yield ◽  
Stokes Shift ◽  
Electronic Structure Calculations ◽  
High Quantum Yield ◽  
X Ray ◽  
High Quantum ◽  
Structure Calculations ◽  
State Luminescence

Four benzothiazole–ketoiminate-based organoboron complexes were demonstrated to show aggregation-induced emission, a large Stokes shift and high quantum yield in the solid-state, which were rationalized through X-ray crystal analysis, and electronic structure calculations.

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