Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study

2017 ◽  
Vol 23 (20) ◽  
pp. 4876-4883 ◽  
Author(s):  
Lorenzo Spada ◽  
Nicola Tasinato ◽  
Fanny Vazart ◽  
Vincenzo Barone ◽  
Walther Caminati ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Noncovalent Interactions ◽  
Microwave Spectroscopy ◽  
Spectroscopy Study ◽  
Internal Dynamics

scholarly journals Unraveling the internal dynamics of the benzene dimer: a combined theoretical and microwave spectroscopy study

2013 ◽  
Vol 15 (25) ◽  
pp. 10207-10223 ◽  
Author(s):  
Melanie Schnell ◽  
Undine Erlekam ◽  
P. R. Bunker ◽  
Gert von Helden ◽  
Jens-Uwe Grabow ◽  
...  
Keyword(s):  
Microwave Spectroscopy ◽  
Spectroscopy Study ◽  
Internal Dynamics ◽  
Benzene Dimer

scholarly journals The Face-to-Face σ-Hole···σ-Hole Stacking Interactions: Structures, Energies, and Nature

Crystals ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 877
Author(s):  
Yu Zhang ◽  
Weizhou Wang
Keyword(s):  
Quantum Chemical ◽  
Noncovalent Interactions ◽  
Electrostatic Energy ◽  
Stacking Interactions ◽  
Energy Component ◽  
Stacking Interaction ◽  
Face To Face ◽  
The Face ◽  
Π Stacking Interaction ◽  
Induction Energy

The existence of the π···π stacking interaction is well-known. Similarly, it is reasonable to assume the existence of the σ-hole···σ-hole stacking interaction. In this work, the structures, energies, and nature of the face-to-face σ-hole···σ-hole stacking interactions in the crystal structures have been investigated in detail by the quantum chemical calculations. The calculated results clearly show that the face-to-face σ-hole···σ-hole stacking interactions exist and have unique properties, although their strengths are not very significant. The energy component analysis reveals that, unlike many other dispersion-dominated noncovalent interactions in which the induction energies always play minor roles for their stabilities, for the face-to-face σ-hole···σ-hole stacking interaction the contribution of the induction energy to the total attractive energy is close to or even larger than that of the electrostatic energy. The structures, energies, and nature of the face-to-face σ-hole···σ-hole stacking interactions confined in small spaces have also been theoretically simulated. One of the important findings is that encapsulation of the complex bound by the face-to-face σ-hole···σ-hole stacking interaction can tune the electronic properties of the container.

Gas-phase structures of ethynyl- and vinyl pentafluorosulfur derivatives: an electron diffraction and microwave spectroscopy study

1991 ◽  
Vol 249 (2-4) ◽  
pp. 285-295 ◽  
Author(s):  
Petra Zylka ◽  
Dines Christen ◽  
Heinz Oberhammer ◽  
Gary L. Gard ◽  
R.J. Terjeson
Keyword(s):  
Electron Diffraction ◽  
Gas Phase ◽  
Microwave Spectroscopy ◽  
Spectroscopy Study ◽  
Phase Structures

scholarly journals Structural and Conformational Properties of 1,2-Difluoropropane as Studied by Microwave Spectroscopy and Quantum Chemical Calculations.

1998 ◽  
Vol 52 ◽  
pp. 296-304 ◽  
Author(s):  
K.-M. Marstokk ◽  
Harald Møllendal ◽  
A. Kjekshus ◽  
Lev V. Vilkov ◽  
Reijo Sillanpää ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Microwave Spectroscopy ◽  
Conformational Properties
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