Noncovalent Interactions in the Gas Phase: The Anisole–Phenol Complex

2011 ◽  
Vol 115 (34) ◽  
pp. 9603-9611 ◽  
Author(s):  
Giangaetano Pietraperzia ◽  
Massimiliano Pasquini ◽  
Federico Mazzoni ◽  
Giovanni Piani ◽  
Maurizio Becucci ◽  
...  
Keyword(s):  
Gas Phase ◽  
Noncovalent Interactions

scholarly journals Actual Symmetry of Symmetric Molecular Adducts in the Gas Phase, Solution and in the Solid State

Symmetry ◽  
2021 ◽  
Vol 13 (5) ◽  
pp. 756
Author(s):  
Ilya G. Shenderovich
Keyword(s):  
Gas Phase ◽  
Noncovalent Interactions ◽  
Experimental Methods ◽  
Model Systems ◽  
Symmetric Structure ◽  
Phase Solution ◽  
Water Hydrogen ◽  
Different Time Scales ◽  
Steric Hindrances ◽  
Molecular Adducts

This review discusses molecular adducts, whose composition allows a symmetric structure. Such adducts are popular model systems, as they are useful for analyzing the effect of structure on the property selected for study since they allow one to reduce the number of parameters. The main objectives of this discussion are to evaluate the influence of the surroundings on the symmetry of these adducts, steric hindrances within the adducts, competition between different noncovalent interactions responsible for stabilizing the adducts, and experimental methods that can be used to study the symmetry at different time scales. This review considers the following central binding units: hydrogen (proton), halogen (anion), metal (cation), water (hydrogen peroxide).

scholarly journals Unexpected Sandwiched-Layer Structure of the Cocrystal Formed by Hexamethylbenzene with 1,3-Diiodotetrafluorobenzene: A Combined Theoretical and Crystallographic Study

Crystals ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 379 ◽  
Author(s):  
Yu Zhang ◽  
Jian-Ge Wang ◽  
Weizhou Wang
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Layer Structure ◽  
Noncovalent Interactions ◽  
Density Functional Theory Calculations ◽  
Stacking Interactions ◽  
Halogen Bonds ◽  
Functional Theory ◽  
Π Stacking ◽  
Cocrystal Structure

The cocrystal formed by hexamethylbenzene (HMB) with 1,3-diiodotetrafluorobenzene (1,3-DITFB) was first synthesized and found to have an unexpected sandwiched-layer structure with alternating HMB layers and 1,3-DITFB layers. To better understand the formation of this special structure, all the noncovalent interactions between these molecules in the gas phase and the cocrystal structure have been investigated in detail by using the dispersion-corrected density functional theory calculations. In the cocrystal structure, the theoretically predicted π···π stacking interactions between HMB and the 1,3-DITFB molecules in the gas phase can be clearly seen, whereas there are no π···π stacking interactions between HMB molecules or between 1,3-DITFB molecules. The attractive interactions between HMB molecules in the corrugated HMB layers originate mainly in the dispersion forces. The 1,3-DITFB molecules form a 2D sheet structure via relatively weak C–I···F halogen bonds. The theoretically predicted much stronger C–I···π halogen bonds between HMB and 1,3-DITFB molecules in the gas phase are not found in the cocrystal structure. We concluded that it is the special geometry of 1,3-DITFB that leads to the formation of the sandwiched-layer structure of the cocrystal.

Gas-phase complexes: noncovalent interactions and stereospecificity

2003 ◽  
Vol 223-224 ◽  
pp. 159-168 ◽  
Author(s):  
D Scuderi ◽  
A Paladini ◽  
M Satta ◽  
D Catone ◽  
A Filippi ◽  
...  
Keyword(s):  
Gas Phase ◽  
Noncovalent Interactions

Benchmark Experimental Gas-Phase Intermolecular Dissociation Energies by the SEP-R2PI Method

2020 ◽  
Vol 71 (1) ◽  
pp. 189-211 ◽  
Author(s):  
Richard Knochenmuss ◽  
Rajeev K. Sinha ◽  
Samuel Leutwyler
Keyword(s):  
Gas Phase ◽  
Vibrational Energy ◽  
Noncovalent Interactions ◽  
Theoretical Calculations ◽  
Interaction Strength ◽  
Closed Shell ◽  
Stimulated Emission ◽  
Laser Method ◽  
Experimental Database ◽  
Dissociation Energies

The gas-phase ground-state dissociation energy D0( S0) of an isolated and cold bimolecular complex is a fundamental measure of the intermolecular interaction strength between its constituents. Accurate D0 values are important for the understanding of intermolecular bonding, for benchmarking high-level theoretical calculations, and for the parameterization of dispersion-corrected density functionals or force-field models that are used in fields ranging from crystallography to biochemistry. We review experimental measurements of the gas-phase D0( S0) and D0( S1) values of 55 different M⋅S complexes, where M is a (hetero)aromatic molecule and S is a closed-shell solvent atom or molecule. The experiments employ the triply resonant SEP-R2PI laser method, which involves M-centered ( S0 → S1) electronic excitation, followed by S1 → S0 stimulated emission spanning a range of S0 state vibrational levels. At sufficiently high vibrational energy, vibrational predissociation of the M⋅S complex occurs. A total of 49 dissociation energies were bracketed to within ≤1.0 kJ/mol, providing a large experimental database of accurate noncovalent interactions.

NCImilano: an electron-density-based code for the study of noncovalent interactions

2013 ◽  
Vol 46 (5) ◽  
pp. 1513-1517 ◽  
Author(s):  
Gabriele Saleh ◽  
Leonardo Lo Presti ◽  
Carlo Gatti ◽  
Davide Ceresoli
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Noncovalent Interactions ◽  
Real Space ◽  
Quantum Mechanical ◽  
Solid State Electron ◽  
X Ray ◽  
Reduced Density Gradient ◽  
Reduced Density ◽  
First Time

NCImilano, a Fortran90 code for applying the reduced density gradient (RDG) descriptor to a real-space study of noncovalent interactions, is presented. This code has been specifically designed for the X-ray charge density community, as it can deal with both gas-phase and solid-state electron densities as evaluated by popular multipolar (XD2006) and Gaussian-based quantum mechanical (Gaussian03/09,CRYSTAL) computational platforms. Moreover, it implements for the first time the possibility of plotting energy densities over RDG isosurfaces.

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