Conformational landscape in chiral terpenes from vibrational spectroscopy and quantum chemical calculations: S-(+)-carvone

2009 ◽  
Vol 51 (2) ◽  
pp. 318-325 ◽  
Author(s):  
Juan Ramón Avilés Moreno ◽  
Francisco Partal Ureña ◽  
Juan Jesús López González
Keyword(s):  
Quantum Chemical Calculations ◽  
Vibrational Spectroscopy ◽  
Quantum Chemical ◽  
Conformational Landscape

The Conformational Landscape, Internal Rotation, and Structure of 1,3,5-Trisilapentane using Broadband Rotational Spectroscopy and Quantum Chemical Calculations

2020 ◽  
Vol 124 (19) ◽  
pp. 3825-3835 ◽  
Author(s):  
Atef Jabri ◽  
Frank E. Marshall ◽  
William Raymond Neal Tonks ◽  
Reid E. Brenner ◽  
David J. Gillcrist ◽  
...  
Keyword(s):  
Internal Rotation ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Rotational Spectroscopy ◽  
Conformational Landscape

Hydration motifs of ammonium bisulfate clusters of relevance to atmospheric new particle formation

2019 ◽  
Vol 217 ◽  
pp. 47-66 ◽  
Author(s):  
Yi Yang ◽  
Christopher J. Johnson
Keyword(s):  
Quantum Chemical Calculations ◽  
Vibrational Spectroscopy ◽  
Quantum Chemical ◽  
Particle Formation ◽  
New Particle Formation ◽  
Binding Motifs ◽  
Ammonium Bisulfate

We have analyzed the binding motifs of water bound to a prototypical cluster containing three ammonium cations and two bisulfate anions using mass-selective vibrational spectroscopy and quantum chemical calculations.

Full Conformational Landscape of 3-Methoxyphenol Revealed by Room Temperature mm-wave Rotational Spectroscopy Supported by Quantum Chemical Calculations

ChemPhysChem ◽  
2018 ◽  
Vol 19 (13) ◽  
pp. 1572-1578 ◽  
Author(s):  
Anthony Roucou ◽  
Daniele Fontanari ◽  
Guillaume Dhont ◽  
Atef Jabri ◽  
Cédric Bray ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Rotational Spectroscopy ◽  
Conformational Landscape
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