scholarly journals Cooperative hydrogen bonds form a pseudocycle stabilizing an isolated complex of isocyanic acid with urea

2017 ◽  
Vol 19 (36) ◽  
pp. 25080-25085 ◽  
Author(s):  
John C. Mullaney ◽  
Chris Medcraft ◽  
David P. Tew ◽  
Luke Lewis-Borrell ◽  
Bernard T. Golding ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Gas Phase ◽  
Microwave Spectroscopy ◽  
Isocyanic Acid ◽  
Structure And Properties ◽  
Phase Complex

The structure and properties of a gas phase complex formed between urea and isocyanic acid are characterised through microwave spectroscopy andab initiocalculations at the CCSD(T)(F12*)/aug-cc-pVTZ level.

scholarly journals Gas phase complexes of H3N⋯CuF and H3N⋯CuI studied by rotational spectroscopy and ab initio calculations: the effect of X (X = F, Cl, Br, I) in OC⋯CuX and H3N⋯CuX

2016 ◽  
Vol 18 (19) ◽  
pp. 13638-13645 ◽  
Author(s):  
Dror M. Bittner ◽  
Susanna L. Stephens ◽  
Daniel P. Zaleski ◽  
David P. Tew ◽  
Nicholas R. Walker ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Microwave Spectroscopy ◽  
Rotational Spectroscopy

Complexes of H3N⋯CuF and H3N⋯CuI have been synthesised in the gas phase and characterized by microwave spectroscopy.

The HF-AlF3 gas-phase complex: An ab initio molecular orbital study

1989 ◽  
Vol 156 (1) ◽  
pp. 125-128 ◽  
Author(s):  
Gudrun Scholz ◽  
Joachim Sauer ◽  
Dirk-henning Menz
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Phase Complex
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