Intermolecular Interactions in Conjugated Oligothiophenes. 2. Quantum Chemical Calculations Performed on Crystalline Structures of Terthiophene and Substituted Terthiophenes

1999 ◽  
Vol 103 (7) ◽  
pp. 803-811 ◽  
Author(s):  
Nicolas DiCésare ◽  
Michel Belletête ◽  
Mario Leclerc ◽  
Gilles Durocher
Keyword(s):  
Quantum Chemical Calculations ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Crystalline Structures

Intermolecular Interactions of Pyridine in Liquid Phase and Aqueous Solution Studied by Soft X-ray Absorption Spectroscopy

2018 ◽  
Vol 232 (5-6) ◽  
pp. 705-722 ◽  
Author(s):  
Masanari Nagasaka ◽  
Hayato Yuzawa ◽  
Nobuhiro Kosugi
Keyword(s):  
Aqueous Solution ◽  
Quantum Chemical Calculations ◽  
Intermolecular Interactions ◽  
Absorption Spectroscopy ◽  
Quantum Chemical ◽  
Bulk Water ◽  
Pure Liquid ◽  
Rich Region ◽  
X Ray ◽  
X Ray Absorption

Abstract Intermolecular interactions of pyridine in liquid and in aqueous solution are studied by using soft X-ray absorption spectroscopy (XAS) at the C, N, and O K-edges. XAS of liquid pyridine shows that the N 1s→π* peak is blue shifted and the C 1s→π* peak of the meta and para sites is red shifted, respectively, as compared with XAS of pyridine gas. These shifts in liquid are smaller than those in clusters, indicating that the intermolecular interaction of liquid pyridine is weaker than that of pyridine cluster, as supported by the combination of quantum chemical calculations of the core excitation and molecular dynamics simulations of the liquid structure. On the other hand, XAS spectra of aqueous pyridine solutions (C5H5N)x(H2O)1−x measured at different molar fractions show that in the pyridine rich region, x>0.7, the C and N 1s→π* peak energies are not so different from pure liquid pyridine (x=1.0). In this region, antiparallel displaced structures of pyridine molecules are dominant as in pure pyridine liquid. In the O K-edge XAS, the pre-edge peaks sensitive to the hydrogen bond (HB) network of water molecules show the red shift of −0.15 eV from that of bulk water, indicating that small water clusters with no large-scale HB network are formed in the gap space of structured pyridine molecules. In the water rich region, 0.7>x, the N 1s→π* peaks and the O 1s pre-edge peaks are blue shifted, and the C 1s→π* peaks of the meta and para sites are red-shifted by increasing molar fraction of water. The HB network of bulk water is dominant, but quantum chemical calculations indicate that small pyridine clusters with the HB interaction between the H atom in water and the N atom in pyridine are still existent even in very dilute pyridine solutions.

Intermolecular interactions in crystals of benzene and its mono- and dinitro derivatives: study from the energetic viewpoint

CrystEngComm ◽  
2019 ◽  
Vol 21 (18) ◽  
pp. 2908-2919 ◽  
Author(s):  
Irina S. Konovalova ◽  
Svitlana V. Shishkina ◽  
G. Bani-Khaled ◽  
Ekaterina N. Muzyka ◽  
Alexander N. Boyko
Keyword(s):  
Crystal Structure ◽  
Structure Formation ◽  
Quantum Chemical Calculations ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Weak Intermolecular Interactions ◽  
Crystal Structure Formation

The weak intermolecular interactions and their role in mono- and dinitrobenzene crystal structure formation have been studied using quantum-chemical calculations.

Revealing the Intermolecular Interactions of Asphaltene Dimers by Quantum Chemical Calculations

2017 ◽  
Vol 31 (3) ◽  
pp. 2488-2495 ◽  
Author(s):  
Huanjiang Wang ◽  
Haiyan Xu ◽  
Weihong Jia ◽  
Juan Liu ◽  
Sili Ren
Keyword(s):  
Quantum Chemical Calculations ◽  
Intermolecular Interactions ◽  
Quantum Chemical

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-[(benzyldimethylsilyl)methyl]-1-ethylpiperidin-1-ium ethanesulfonate

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Jan-Lukas Kirchhoff ◽  
Stephan G. Koller ◽  
Kathrin Louven ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Quantum Chemical Calculations ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Molecular Salt

The title molecular salt, C17H30NSi+·C2H5O4S−, belongs to the class of a-aminosilanes and was synthesized by the alkylation of 1-[(benzyldimethylsilyl)methyl]piperidine using diethyl sulfate. This achiral salt crystallizes in the chiral space group P21. One of the Si—C bonds in the cation is unusually long [1.9075 (12) Å], which correlates with the adjacent quaternary N+ atom and was verified by quantum chemical calculations. In the crystal, the components are linked by weak C—H...O hydrogen bonds: a Hirshfeld surface analysis was performed to further investigate these intermolecular interactions and their effects on the crystal packing.

scholarly journals Synthesis, structure and dispersion interactions in bis(1,8-naphthalendiyl)distibine

2017 ◽  
Vol 46 (28) ◽  
pp. 9227-9234 ◽  
Author(s):  
C. Ganesamoorthy ◽  
S. Heimann ◽  
S. Hölscher ◽  
R. Haack ◽  
C. Wölper ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Dispersion Interactions ◽  
Π Interactions ◽  
Electrostatic Contribution

Naph2Sb21shows intermolecular interactions in the solid state. Quantum chemical calculations of1and the lighter (P, As) and heavier (Bi) congeners showed that intermolecular E⋯E interactions (E = P, As, Sb, Bi) are dispersion dominated, while E⋯π interactions additionally contained a significant electrostatic contribution.

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