scholarly journals On the Importance of Pnictogen and Chalcogen Bonding Interactions in Supramolecular Catalysis

2021 ◽  
Vol 22 (22) ◽  
pp. 12550
Author(s):  
Antonio Frontera ◽  
Antonio Bauza
Keyword(s):  
Electrostatic Potential ◽  
Scientific Community ◽  
Molecular Electrostatic Potential ◽  
Model Systems ◽  
Potential Surfaces ◽  
Supramolecular Catalysis ◽  
Promising Tool ◽  
Group 15 ◽  
Group 16

In this review, several examples of the application of pnictogen (Pn) (group 15) and chalcogen (Ch) bonding (group 16) interactions in organocatalytic processes are gathered, backed up with Molecular Electrostatic Potential surfaces of model systems. Despite the fact that the use of catalysts based on pnictogen and chalcogen bonding interactions is taking its first steps, it should be considered and used by the scientific community as a novel, promising tool in the field of organocatalysis.

scholarly journals Molecular structure, electronic properties, vibrational analysis and reactivity parameters Of (Z)-N-(4-methoxyphenyl)-2-(4-oxothiazolidin-2-ylidene)acetamide: a theoretical study

2019 ◽  
Vol 9 (4) ◽  
pp. 4150-4156
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Energy Gap ◽  
Vibrational Analysis ◽  
Basis Sets ◽  
Frontier Molecular Orbital ◽  
Dft Methods ◽  
Potential Surfaces ◽  
Long Time ◽  
Homo And Lumo

Thiazolidine having important medicinal properties have been under investigation for a long time. In a recent study, A. Galushchinskiy et. al. synthesized and studied the crystal structure of thiazolidine derivative (Z)-N-(4-Methoxyphenyl)-2-(4-oxothiazolidin-2- ylidene)acetamide (MPOA). Keeping biological activity of thiazolidine in mind, quantum chemical calculations of energies, geometrical structure and vibrational wave numbers were carried out by DFT methods with 6-311++G(d,p) basis sets. A study on the electronic, dipole moment and frontier molecular orbital energies were also performed. HOMO and LUMO energy gap confirm the occurring of charge transformation in the molecule. The Frontier Molecular Orbital’s (FMO), Molecular Electrostatic Potential were studied. The theoretical IR for the title compound has been also calculated. Molecular electrostatic potential surfaces and various reactivity parameters have also been studied to explain the reactive nature of compound.

Two mefenamic acid derivatives: structural study using powder X-ray diffraction, Hirshfeld surface and molecular electrostatic potential calculations

2017 ◽  
Vol 232 (5) ◽  
pp. 385-394 ◽  
Author(s):  
Paramita Chatterjee ◽  
Tanusri Dey ◽  
Sarbani Pal ◽  
Alok K. Mukherjee
Keyword(s):  
Electrostatic Potential ◽  
Mefenamic Acid ◽  
Molecular Electrostatic Potential ◽  
Three Dimensional ◽  
Molecular Geometry ◽  
Hirshfeld Surface ◽  
X Ray Diffraction ◽  
Potential Surfaces ◽  
X Ray ◽  
Surface Areas

AbstractTwo mefenamic acid (1) derivatives, prop-2-ynyl 2-(2,3-dimethylphynylamino)benzoate (2) and N′-(dihydro-2H-pyran-4(3H)-ylidene)-2-((2,3-dimethylphenyl)amino)benzohydrazide (3), have been synthesized and their crystal structures have been determined from laboratory powder X-ray diffraction data. The DFT optimized molecular geometry in 2 and 3 agrees closely to that obtained from the crystallographic study. The nature of intermolecular interactions in 2 and 3 has been analyzed through Hirshfeld surfaces and two-dimensional fingerprint plots, and compared with that in the mefenamic acid polymorphs. Intermolecular N–H···N, C–H···O/N and C–H···π(arene) interactions in 2 and 3 assemble molecules into two and three-dimensional supramolecular frameworks, respectively. Hydrogen-bond based interactions in 2 and 3 have been complimented by calculating molecular electrostatic potential surfaces. Hirshfeld surface analyses of 2, 3, three mefenamic acid polymorphs and a few related mefenamic acid derivatives retrieved from the Cambridge Structural Database (CSD) indicate that about 80% of the Hirshfeld surface areas in these compounds are due to H···H and C···H/H···C contacts.

Footprinting molecular electrostatic potential surfaces for calculation of solvation energies

2013 ◽  
Vol 15 (41) ◽  
pp. 18262 ◽  
Author(s):  
Christian Solis Calero ◽  
Jochen Farwer ◽  
Eleanor J. Gardiner ◽  
Christopher A. Hunter ◽  
Mark Mackey ◽  
...  
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Potential Surfaces ◽  
Solvation Energies
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