Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil

2011 ◽  
Vol 13 (15) ◽  
pp. 7189 ◽  
Author(s):  
Cristina Puzzarini ◽  
Vincenzo Barone
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Size ◽  
Spectroscopic Properties ◽  
Equilibrium Structure

Silicon Oxysulfide, OSiS: Rotational Spectrum, Quantum-Chemical Calculations, and Equilibrium Structure

2011 ◽  
Vol 2 (11) ◽  
pp. 1228-1231 ◽  
Author(s):  
Sven Thorwirth ◽  
Leonie Anna Mück ◽  
Jürgen Gauss ◽  
Filippo Tamassia ◽  
Valerio Lattanzi ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Equilibrium Structure ◽  
Rotational Spectrum

C,C- and N,C-Coupled Dimers of 2-Aminotetraphenylporphyrins: Regiocontrolled Synthesis, Spectroscopic Properties, and Quantum-Chemical Calculations

2014 ◽  
Vol 20 (14) ◽  
pp. 3998-4006 ◽  
Author(s):  
Torsten Bruhn ◽  
Franziska Witterauf ◽  
Daniel C. G. Götz ◽  
Carina T. Grimmer ◽  
Max Würtemberger ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Spectroscopic Properties ◽  
C And N ◽  
Regiocontrolled Synthesis

Molecular synthons for accurate structural determinations: the equilibrium geometry of 1-chloro-1-fluoroethene

2019 ◽  
Vol 21 (7) ◽  
pp. 3615-3625 ◽  
Author(s):  
Alberto Gambi ◽  
Andrea Pietropolli Charmet ◽  
Paolo Stoppa ◽  
Nicola Tasinato ◽  
Giorgia Ceselin ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Experimental Approach ◽  
Equilibrium Structure ◽  
Equilibrium Geometry ◽  
High Level

The equilibrium structure for 1-chloro-1-fluoroethene is obtained by high-level quantum chemical calculations and the semi-experimental approach.

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