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

The rotational spectrum of trans-DCOOD: Lamb-dip measurements, THz spectroscopy and quantum-chemical calculations

2011 ◽  
Vol 502 (1-3) ◽  
pp. 42-47 ◽  
Author(s):  
Gabriele Cazzoli ◽  
Cristina Puzzarini ◽  
Stella Stopkowicz ◽  
Jürgen Gauss
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Thz Spectroscopy ◽  
Rotational Spectrum

On the Ambiguity of Molecular Complexes Formed by Two Molecules

1999 ◽  
Vol 54 (3-4) ◽  
pp. 213-217 ◽  
Author(s):  
S. Kassi ◽  
H. Dreizler
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Complexes ◽  
General Consideration ◽  
Rotational Spectrum ◽  
Rotational Constants ◽  
Selection Of

We present a general consideration how many structural conformers are compatible with one set of rotational constants if one rotational spectrum of a dimer is investigated. A selection of a certain con-former should be guided by the investigation of isotopomers, quantum chemical calculations or other arguments.

Ab initio conformational analysis of 1,2,3,4-tetrahydroquinoline and the high-resolution rotational spectrum of its lowest energy conformer

2018 ◽  
Vol 20 (21) ◽  
pp. 14664-14670 ◽  
Author(s):  
Kateřina Luková ◽  
Radim Nesvadba ◽  
Tereza Uhlíková ◽  
Daniel A. Obenchain ◽  
Dennis Wachsmuth ◽  
...  
Keyword(s):  
High Resolution ◽  
Conformational Analysis ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Rotational Spectroscopy ◽  
Rotational Spectrum ◽  
Molecular Physics ◽  
Insight Into

The tight combination of rotational spectroscopy and quantum-chemical calculations provides an insight into the molecular physics of the lowest energy conformer of 1,2,3,4-tetrahydroquinoline.

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.

Competitive tetrel bond and hydrogen bond in benzaldehyde-CO2: Characterization by rotational spectroscopy

2021 ◽  
Author(s):  
Hao Wang ◽  
Xiujuan Wang ◽  
Xiao Tian ◽  
Wanying Cheng ◽  
Yang Zheng ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Fourier Transform ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Microwave Spectroscopy ◽  
Rotational Spectroscopy ◽  
Rotational Spectrum ◽  
Pulsed Jet ◽  
Tetrel Bond ◽  
Fourier Transform Microwave Spectroscopy

The rotational spectrum of the 1:1 benzaldehyde-CO2 complex has been investigated by pulsed-jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations. Two isomers, both characterized by one C···O tetrel...

Sign in / Sign up

Export Citation Format

Share Document