Benchmarks for 0–0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data

2013 ◽  
Vol 15 (18) ◽  
pp. 6623-6630 ◽  
Author(s):  
Nina O. C. Winter ◽  
Nora K. Graf ◽  
Samuel Leutwyler ◽  
Christof Hättig
Keyword(s):  
High Resolution ◽  
Gas Phase ◽  
Organic Molecules ◽  
Phase Data ◽  
Aromatic Organic Molecules

Experimental Gas-phase Halogen Nuclear Quadrupole Coupling Constants; A Review

1998 ◽  
Vol 53 (6-7) ◽  
pp. 615-619
Author(s):  
Michael H. Palmer
Keyword(s):  
Gas Phase ◽  
Organic Molecules ◽  
Coupling Constants ◽  
Axially Symmetric ◽  
Field Gradients ◽  
Current State ◽  
Tetrahedral Environment ◽  
Quadrupole Coupling ◽  
Phase Data ◽  
Nuclear Quadrupole

Abstract As a preclude to a theoretical study of nuclear quadrupole coupling constants (NQCC), via the electric field gradients at equilibrium, we review the current state of knowledge of gas-phase data for a diverse set of axially symmetric inorganic and organic molecules with symmetries C3v , C∞v , D∞h in particular, where the heavy elements are CI, Br and I with C, Si and Ge hydrides. In most of the cases, the latter elements are in an approximately tetrahedral environment.

The identification of In2O in the gas phase by high resolution electronic spectroscopy

1997 ◽  
Vol 107 (11) ◽  
pp. 4439-4442 ◽  
Author(s):  
Nicholas M. Lakin ◽  
Ger van den Hoek ◽  
Ian R. Beattie ◽  
John M. Brown
Keyword(s):  
High Resolution ◽  
Gas Phase ◽  
Electronic Spectroscopy

Calixarene receptors of environmentally hazardous and biorelevant molecules and ions

2008 ◽  
Vol 80 (7) ◽  
pp. 1449-1458 ◽  
Author(s):  
Vitaly I. Kalchenko
Keyword(s):  
Drug Design ◽  
Gas Phase ◽  
Crystalline State ◽  
Rational Design ◽  
Organic Molecules ◽  
Supramolecular Complexes

In the paper, a report on the rational design of the calixarene receptors bearing ligating, H-donor, H-acceptor fragments at the wide and/or narrow rim of the macrocycle is presented. The calixarenes form supramolecular complexes with various cations, anions, organic molecules, and biomolecules in solution, in the crystalline state and even in the gas phase. The calixarenes or their complexes can be used as materials for radionuclide extraction, construction of chemosensors, and drug design.

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