A quantitative analysis of weak intermolecular interactions & quantum chemical calculations (DFT) of novel chalcone derivatives

2016 ◽  
Author(s):  
Bhavin R. Chavda ◽  
Sahaj A. Gandhi ◽  
Rahul P. Dubey ◽  
Urmila H. Patel ◽  
Vijay M. Barot
Keyword(s):  
Quantitative Analysis ◽  
Quantum Chemical Calculations ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Chalcone Derivatives ◽  
Weak Intermolecular Interactions

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.

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.

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.

Quantitative Analysis of Infrared Spectra of Binary Alcohol + Cyclohexane Solutions with Quantum Chemical Calculations

2020 ◽  
Vol 124 (16) ◽  
pp. 3077-3089
Author(s):  
Aseel M. Bala ◽  
William G. Killian ◽  
Cesar Plascencia ◽  
Jackson A. Storer ◽  
Andrew T. Norfleet ◽  
...  
Keyword(s):  
Quantitative Analysis ◽  
Quantum Chemical Calculations ◽  
Infrared Spectra ◽  
Quantum Chemical

scholarly journals Exploring the nature of the clopidogrel–bromocresol green interactionviaspectrophotometric measurements and quantum chemical calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (51) ◽  
pp. 29104-29114 ◽  
Author(s):  
Sabrein H. Mohamed ◽  
Alyaa I. Magdy ◽  
Ashour A. Ahmed
Keyword(s):  
Quantitative Analysis ◽  
Aqueous Medium ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Antiplatelet Agent ◽  
Ion Pair ◽  
Electronic Transitions ◽  
Bromocresol Green ◽  
Clopidogrel Bisulfate

The nature of the different electronic transitions of clopidogrel bisulfate; antiplatelet agent, in BCG ion-pair and quantitative analysis based on extracting a yellow-formed ion-pair into chloroform from aqueous medium is obtained.

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