Nature of the Active Sites of Molybdenum-Based Catalysts and Their Interaction with Sulfur- and Nitrogen-Containing Molecules Using the Quantum Theory of Atoms in Molecules and the Molecular Electrostatic Potential

2019 ◽  
Vol 123 (23) ◽  
pp. 14421-14431 ◽  
Author(s):  
Yosslen Aray
Keyword(s):  
Quantum Theory ◽  
Electrostatic Potential ◽  
Active Sites ◽  
Molecular Electrostatic Potential ◽  
Atoms In Molecules

scholarly journals A QUANTUM CHEMICAL STUDY ON ELUCIDATION OF MOLECULAR STRUCTURE, ELECTRIC MOMENTS AND VIBRATIONAL ANALYSES OF BETA-DAMASCENONE AND ITS ISOMER- A COMPARATIVE STUDY

2020 ◽  
Vol 4 (10) ◽  
pp. 123-136
Author(s):  
Amarendra Kumar
Keyword(s):  
Dipole Moment ◽  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Active Sites ◽  
Molecular Electrostatic Potential ◽  
Quantum Chemical Study ◽  
Vibrational Analysis ◽  
Chemical Study ◽  
Basis Sets ◽  
Potential Energy Distribution

A comparative, quantum chemical study on of energies, dipole moment and vibrational wavenumbers of trans- beta-Damascenone and cis-beta-Damscenone was carried out by using B3LYP methods with 6-311+G(d,p) and 6-311++G(d,p) basis sets. A complete vibrational analysis of both the compounds has been performed and assignments are made on the basis of potential energy distribution. The frontier orbitals and molecular electrostatic potential surface study has also been employed to understand the active sites of title compounds. The calculation of the IR spectra is not only important in order to confirm the validity of the simulations but it also allows additional insight into the molecular level of the system not accessible from experiment. Therefore, simulated IR and Raman spectra of the title compounds are also presented in this study. The structure activity relationship based on the study of frontier orbital gap, dipole moment data along with the molecular electrostatic potential map of the title compounds have been used to understand the active sites of the molecules.

Molecular Electrostatic Potential-Based Atoms in Molecules: Shielding Effects and Reactivity Patterns

2016 ◽  
Vol 69 (9) ◽  
pp. 975 ◽  
Author(s):  
Anmol Kumar ◽  
Shridhar R. Gadre
Keyword(s):  
Present Article ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Atoms In Molecules ◽  
Basis Set ◽  
Nucleophilic Attack ◽  
Nmr Data ◽  
Electronic Distribution ◽  
Molecular Charge ◽  
Shielding Effects

The Atoms in Molecules (AIM) concept based on the zero-flux surface (ZFS) of the gradient of molecular electrostatic potential (MESP) has been recently proposed by the present authors. The nature of MESP-based atomic basins brings out the asymmetric electronic distribution in a molecule. An electron-rich atom among the two bonded atoms is seen to possess a completely closed MESP-based atomic basin. The present article illustrates the nature of atomic basins for a variety of molecules such as BF, BH3, AlCl3, B2H6, and Al2Cl6, and a Lewis acid–base pair, viz. NH3BH3 wherein the electronic distribution is not merely guided by difference in the electronegativity of the atoms. The study also explores some transition metal complexes, viz. Ni(CO)4, Fe(CO)5, Cr(CO)6, Mn2(CO)10, Co2(CO)8, Fe(η5-C5H5)2, Co(η3-C3H5), and Co(η3-C3H5)(CO)3, which show a similar phenomenon of intricate charge transfer among the ligands and the metal centre. The present article employs MESP-based AIM for a qualitative explanation of the shielding or deshielding effects revealed by NMR data as well as susceptibility of an atomic region towards an electrophilic or nucleophilic attack. Because the topographical features of MESP and thus the nature of atomic basins are not very sensitive to the level of theory and basis set, the present article demonstrates the capability of MESP as a consistent and simple tool for the portrayal of asymmetry in molecular charge distribution.

Cooperative and substitution effects in enhancing the strength of fluorine bonds by anion−π interactions

2015 ◽  
Vol 93 (11) ◽  
pp. 1169-1175 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Fariba Mohammadian-Sabet ◽  
Mohammad Mehdi Baneshi
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Atoms In Molecules ◽  
Substitution Effects ◽  
Cooperative Effects ◽  
Π Interactions ◽  
Binding Distance

In this work, the cooperative effects between anion−π and fluorine bond interactions are studied by ab initio calculations at the MP2/6-311++G** level. Cooperative effects are observed in complexes in which anion−π and fluorine bond interactions coexist. For each complex, the shortening of the binding distance in the fluorine bond is more prominent than that in the anion−π bond. Favorable cooperativity energies are found with values that range between –0.51 and –0.76 kcal/mol. The atoms in molecules and molecular electrostatic potential analyses are carried out for these complexes to understand the nature of anion−π and fluorine bond interactions and the origin of the cooperativity.

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

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