scholarly journals Effects of Solvent Polarity on Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Metronidazole

2016 ◽  
Vol 19 (1) ◽  
pp. 9-14 ◽  
Author(s):  
Mohammad Firoz Khan ◽  
Ridwan Bin Rashid ◽  
Md Yeunus Mian ◽  
Mohammad S Rahman ◽  
Mohammad A Rashid
Keyword(s):  
Free Energy ◽  
Dipole Moment ◽  
Gas Phase ◽  
Chemical Potential ◽  
Solvent Polarity ◽  
Solvation Free Energy ◽  
Molecular Properties ◽  
Chemical Hardness ◽  
Electrophilicity Index ◽  
Polar Solvents

A computational study of medium effect on solvation free energy, dipole moment, polarizability, hyperpolarizability and different molecular properties like chemical hardness & softness, chemical potential, electronegativity and electrophilicity index of metronidazole have been reported in this paper. Becke, 3-parameter, Lee-Yang-Parr (B3LYP) level of theory with 6-31G (d,p) basis set was applied for gas phase and solution. The effect of solvent polarity on solvation free energy, dipole moment, polarizability, hyperpolarizability and molecular properties were calculated by employing Solvation Model on Density (SMD). The solvation free energies and dipole moment of metronidazole were found to be increased in nonpolar to polar solvents. The dipole moment of metronidazole was higher in different solvent than that of the gas phase. Moreover, from non-polar to polar solvents the chemical potential, electronegativity and electrophilicity index were increased. On the other hand, opposite relation was found in the case of chemical hardness and softness. The results obtained in this study may lead to understand the stability and reactivity of metronidazole and the results will be of assistance to use the title molecule as reaction intermediates and pharmaceuticals.Bangladesh Pharmaceutical Journal 19(1): 9-14, 2016

scholarly journals EFFECTS OF SOLVENT POLARITY ON SOLVATION FREE ENERGY, DIPOLE MOMENT, POLARIZABILITY, HYPERPOLARIZABILITY AND MOLECULAR REACTIVITY OF ASPIRIN

2017 ◽  
Vol 9 (2) ◽  
pp. 217 ◽  
Author(s):  
Mohammad Firoz Khan ◽  
Ridwan Bin Rashid ◽  
Muhammed Mahfuzur Rahman ◽  
Md. Al Faruk ◽  
Md. Mustafezur Rahman ◽  
...  
Keyword(s):  
Free Energy ◽  
Dipole Moment ◽  
Chemical Potential ◽  
Solvent Polarity ◽  
Solvation Free Energy ◽  
Molecular Properties ◽  
Chemical Hardness ◽  
Electrophilicity Index ◽  
First Order ◽  
Solvent Systems

<p><strong>Objective: </strong>The aim of the study is to explore the effects of solvent polarity on solvation free energy, dipole moment, polarizability, first order hyperpolarizability and different molecular properties like chemical hardness and softness, chemical potential, electronegativity, electrophilicity index of aspirin which may lead to better understand the reactivity and stability of aspirin in different solvent systems.</p><p><strong>Methods: </strong>Becke, 3-parameter, Lee-Yang-Parr (B3LYP) level of theory with 6-31G(d,p) basis set was employed to conduct all type of calculations for both in the gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD) in four solvent systems namely water, methanol, ethanol and <em>n</em>-octanol.</p><p><strong>Results: </strong>The solvation energies steadily increased as the dielectric constant was decreased i.e. free energy increases with decreasing polarity of the solvent. The dipole moment of aspirin was found to be increased when going from non-polar to polar solvents. The dipole moment of aspirin was higher in different solvents than that of the gas phase. The polarizability and first order hyperpolarizability were also increased with the increasing dielectric constant of the solvent. Moreover, ongoing from non-polar to polar solvent the chemical potential, electronegativity and electrophilicity index were increased except in <em>n</em>-octanol. The chemical potential, electronegativity and electrophilicity index of aspirin in <em>n</em>-octanol was higher than that of ethanol. On the other hand, chemical hardness was increased with decreasing polarity of the solvent and the inverse relation was found in the case of softness.</p><p><strong>Conclusion: </strong>The calculated solvation free energy, dipole moment, polarizability, first order hyperpolarizability and molecular properties found in this study may lead to the understanding of stability and reactivity of aspirin in different solvent systems.</p>

scholarly journals Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole

2016 ◽  
Vol 21 (2) ◽  
pp. 89
Author(s):  
Mohammad Firoz Khan ◽  
Ridwan Bin Rashid ◽  
Shahidul M. Islam ◽  
Mohammad A. Rashid
Keyword(s):  
Free Energy ◽  
Dipole Moment ◽  
Chemical Potential ◽  
Computational Study ◽  
Solvation Free Energy ◽  
Molecular Properties ◽  
Chemical Hardness ◽  
Electrophilicity Index ◽  
Reactivity Descriptors ◽  
Solvent Systems

Ab initio calculations were carried out to study the geometry, solvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken and Natural charge distribution, polarizability, hyperpolarizability, Natural Bond Orbital (NBO) energetic and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index) of 2-methylimidazole. B3LYP/6-31G(d,p) level of theory was used to optimize the structure both in the gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD) in four solvent systems, namely water, dimethylsulfoxide (DMSO), n-octanol and chloroform. The computed bond distances, bond angles and dihedral angles of 2-methylimidazole agreed reasonably well with the experimental data except for C(2)-N(1), C(4)-C(5) and N(1)-H(7) bond lengths and N(1)-C(5)-C(4) bond angle. The solvation free energy, dipole moment, polarizability, first order hyperpolarizability, chemical potential, electronegativity and electrophilicity index of 2-methylimidazole increased on going from non-polar to polar solvents. Chemical hardness also increased with increasing polarity of the solvent and the opposite relation was found in the case of softness. These results provide better understanding of the stability and reactivity of 2-methylimidazole in different solvent systems.  

scholarly journals Computational Study of Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Betulin, a Constituent of Corypha taliera (Roxb.)

2017 ◽  
Vol 16 (1) ◽  
pp. 1-9 ◽  
Author(s):  
Mohammad Firoz Khan ◽  
Ridwan Bin Rashid ◽  
Md Aslam Hossain ◽  
Mohammad A Rashid
Keyword(s):  
Free Energy ◽  
Dipole Moment ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Chemical Potential ◽  
Solvation Free Energy ◽  
Molecular Properties ◽  
Mulliken Charge ◽  
Chemical Hardness ◽  
Electrophilicity Index

Ab initio calculations were carried out to studysolvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken charge distribution, polarizability, hyperpolarizability and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index) of betulin. B3LYP/6-31G(d,p) level of theory was used to optimize the structure both in gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD) in six solvent systems namely water, dimethyl sulfoxide (DMSO), acetonitrile, n-octanol, chloroform and carbontetrachloride. The solvation free energy of betulin increases with decreasing polarity of the solvent. No systematic trend of hyperpolarizability with solvent polarity is found. Molecular electrostatic potential (MESP) and Mulliken population analysis (MPA) reveal that the most possible sites for nucleophilic attack are C30, H76 and H77 and electrophilic attack are O1 and O2 among the atoms in betulin. However, the dipole moment, polarizability, chemical potential, electronegativity and electrophilicity index of betulin increase on going from non-polar to polar solvents. Chemical hardness was also increased with decreasing polarity of the solvent and opposite relation was found in the case of softness. These results provide better understanding of the stability and reactivity of betulin in different solvent systems.Dhaka Univ. J. Pharm. Sci. 16(1): 1-9, 2017 (June)

scholarly journals Study on the chemical potential of apigenin, luteolin, quercetin, and myricetin using the molecular modeling

2021 ◽  
Vol 44 (1) ◽  
pp. 63-66
Author(s):  
Steluta Gosav ◽  
Adriana Hodorogea ◽  
Dan Maftei
Keyword(s):  
Gas Phase ◽  
Chemical Potential ◽  
Chemical Compounds ◽  
Molecular Structures ◽  
Basis Set ◽  
Chemical Hardness ◽  
Equilibrium Geometry ◽  
Hybrid Functional ◽  
Electrophilicity Index ◽  
Quantum Molecular Descriptors

In the present paper, the chemical potential of four flavonoids i.e. apigenin, luteolin, quercetin, and myricetin, of interest in the pharmaceutical industry was investigated using molecular modelling. The equilibrium geometry of molecular structures was calculated in the gas phase and ground state by using B3LYP hybrid functional in conjunction with a 6-311G(d,p) basis set. In order to assess the chemical potential of investigated flavonoids, the main quantum molecular descriptors, such as the dipole moment, the energy of the highest/lowest occupied/unoccupied molecular orbital, the gap energy, the electronegativity, the chemical hardness/softness, and the electrophilicity index have been computed. Also, the influence of the hydroxylation degree of chemical compounds on the chemical potential is discussed.

scholarly journals FT-IR, Molecular Structure and Nonlinear Optical Properties of 2-(pyranoquinolin-4-yl)malononitrile (PQMN): A DFT Approach

2021 ◽  
Vol 11 (5) ◽  
pp. 13729-13739
Keyword(s):  
Dipole Moment ◽  
Chemical Potential ◽  
Basis Set ◽  
Electrophilicity Index ◽  
Spintronic Devices ◽  
Repulsive Energy ◽  
Ft Ir ◽  
Homo Lumo ◽  
Electronic Affinity ◽  
Made In

A combined experimental and theoretical study for Fourier transform infrared spectra for 2-(pyranoquinolin-4-yl)malononitrile (PQMN) compound has been made. In advance, we investigate many physical characteristics based on DFT/B3LYP using 6-311G(d,p) basis set such as optimum structure, vibrational frequencies, thermo-chemistry, overall dipole moment, HOMO/LUMO Bandgap, nuclear repulsive energy and ionization energies, electronic affinity and chemical potential, global electrophilicity index, global hardness and finally softness (ζ). Also, we studied the non-linear optical (NLO) properties of PQMN. Results emphasize both degeneracy and diamagnetic properties of PQMN. PQMN Frontiers’ molecular orbitals (FMOs) split into two distinguished alpha (spin ↑) and beta (spin ↓) states with the same energy 3.7 eV, although its singlet spins state. Moreover, the calculated dipole moment (DM) value (13.3 Debye) for PQMN explains the mystery behind its reactive tendency with the nearby media. PQMN is a unique model for a degenerate diamagnetic semiconductor that can be easily used for optoelectronic manufactured devices such as solar cells and spintronic devices.

scholarly journals Geometries, Reactivity and Binding Energy of Urea on Mg9O9

2020 ◽  
Vol 5 (3) ◽  
Author(s):  
Antonio Luiz Almeida ◽  
João Batista Lopes Martins
Keyword(s):  
Binding Energy ◽  
Gas Phase ◽  
Chemical Potential ◽  
Function Analysis ◽  
Binding Energies ◽  
Chemical Hardness ◽  
Atomic Charges ◽  
Quantum Chemical Descriptors ◽  
Site Selectivity ◽  
Global And Local

In this paper we present global and local reactivity results of the urea gas phase molecule and gas phase (MgO)18 agglomerated for understand charge distribution and binding energy (MgO)-UREA. We analyze the quantum chemical descriptors, ionization potential (I), electron affinity (A), chemical hardness (ɳ), chemical potential (μ) and Global Philicity Index (ω) and site reactivity or site selectivity condensed Fukui function analysis of the distribution of atomic charges investigated with  methods of Mulliken, Merz-Kolman and Natural Atomic Charges. For instance, the binding energies of MgO-Urea systems are.

scholarly journals Spin-Orbit Coupling Effect on the Electrophilicity Index, Chemical Potential, Hardness and Softness of Neutral Gold Clusters: A Relativistic Ab-initio Study

2021 ◽  
Vol 2 (1) ◽  
pp. 38-50
Author(s):  
Mahnaz Jabbarzadeh Sani
Keyword(s):  
Chemical Potential ◽  
Coupling Effect ◽  
Gold Clusters ◽  
Orbit Coupling ◽  
Basis Set ◽  
Structure Stability ◽  
Chemical Hardness ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Electrophilicity Index

Electrophilicity index (𝜔) is related to the energy lowering associated with a maximum amount of electron flow between a donor and an acceptor and possesses adequate information regarding structure, stability, reactivity and interactions. Chemical potential (μ) measures charge transfer from a system to another having a lower value of μ, while chemical hardness (η) is a measure of characterizing relative stability of clusters. The main purpose of the present research work is to examine the Spin-Orbit Coupling (SOC) effect on the behavior of the electrophilicity index, chemical potential, hardness and softness of neutral gold clusters Aun (n=2-6). Using the second-order Douglas-Kroll-Hess Hamiltonian, geometries are optimized at the DKH2-B3P86/DZP-DKH level of theory. Spin-orbit coupling energies are computed using the fourth-order Douglas-Kroll-Hess Hamiltonian, generalized Hartree-Fock method and all-electron relativistic double-ζ level basis set. Then, spin-orbit coupling (SOC) corrections to the electrophilicity index, chemical potential, hardness and softness are calculated. It is revealed that spin-orbit correction to the vertical chemical hardness has important effect on Au3 and Au6, i.e. SOC decreases (increases) the hardness of gold trimer (hexamer). Due to the relationship between hardness and softness, σ = , inclusion of spin-orbit coupling increases (decreases) the softness of Au3 (Au6) and thus destabilizes (stabilizes) it. Spin-orbit coupling (SOC) also has more important effect on the chemical potential of Au3 by decreasing its value. It is found that spin-orbit coupling has considerable effect on the electrophilicity index of gold trimer and greatly increases its value. Furthermore, SOC increases the maximal charge acceptance of Au3 more and thus destabilizes it more. As a result, spin-orbit coupling effect appears to be important in calculating the electrophilicity index of the gold trimer. Doi: 10.28991/HIJ-2021-02-01-05 Full Text: PDF

An Insight into Solubility of H2S in Choline Based Ionic Liquids from Molecular Dynamics Simulation

2020 ◽  
Vol 17 (2) ◽  
pp. 1422-1431
Author(s):  
Fitri Norizatie Mohd Salehin ◽  
Khairulazhar Jumbri ◽  
Anita Ramli ◽  
Shaari Daud
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Free Volume ◽  
Chemical Potential ◽  
Alkyl Chain ◽  
Solvation Free Energy ◽  
Volume Effect ◽  
Dynamics Simulation ◽  
Percentage Error ◽  
Molar Density

Solvation free energy of six choline based ILs were computed under molecular dynamics (MD) simulation using Bennet Acceptance Ratio (BAR) method. H2S removal from the natural gas can be accomplished by absorption process using a solvent. Degree elimination of gases in liquid can be estimated by excess chemical potential (μex), Henry’s law constant (kH), enthalpy (hex), and entropy (sex). The Optimised Potential Liquids Simulation (OPLS) force fields used for ILs were validated against experimental density in order to get valid results of solvation free energy. The percentage error of the predicted density of six choline based ILs were below than 2.0% which is a good agreement with the previous study. The highest value of kH was 109.23 atm gained by choline thiocyanate [Chl][tcy] and the lowest value of kH was 23.25 atm obtained by choline acetate [Chl][act]. There are many features that influence the solubility of H2S for example length of alkyl chain, free volume effect, molar density, type of anions and hydrogen bonding interaction. In order to understand the behaviour of H2S molecules in ILs system, the radial distribution function (RDF) of H2S-ILs and RDF for specific atom were analysed. Basically, the shorter the alkyl chain, increase in molar density of ILs, reduce the free volume thus provide less space for H2S to occupy and decrease insolubility.

Theoretical Study of Solvent Effect on π-EDA Complexation I. SCF and DFT Calculations Within Polarized Continuum Model on TCNE-Benzene Complex

2003 ◽  
Vol 68 (12) ◽  
pp. 2355-2376 ◽  
Author(s):  
Ondrej Kyseľ ◽  
György Juhász ◽  
Pavel Mach
Keyword(s):  
Complex Formation ◽  
Gibbs Energy ◽  
Solvent Effect ◽  
Gas Phase ◽  
Continuum Model ◽  
Solvent Polarity ◽  
Polar Solvents ◽  
Complexation Constant ◽  
Polarized Continuum Model ◽  
Eda Complex

SCF, MP2, DFT(B3LYP) and the polarizable continuum model (PCM) were used to study geometry, charge distribution and energetics of the π-EDA complex formation between tetracyanoethene (TCNE) and benzene both in gas phase and in various polar solvents (cyclohexane, dichloromethane and water). MP2/6-31G*, MP2/6-31+G*, MP2/6-31G*(0.25) calculations have shown that geometry of the complex is planparallel with interplane distance of 3.05 × 10-10 m on the MP2/6-31G* level and the complexation energy is equal to -6.8 to -8.95 kcal/mol, while dominant contributions to the complexation energy come from intermolecular correlation and energy. The PCM continuum model of polar solvents describes well both the Gibbs energy of solvation of individual solutes and the difference between the complex and its constituents and also agrees with the experimental finding that the polar solvent effect decreases the complexation constant of the π-EDA complex formation by a factor of 2-4 when chloroform is replaced by more polar dichloromethane, and by a factor of 9, when tetrachlormethane is replaced by dichloromethane. It seems that the solvation Gibbs energy of the π-EDA complex formation always prefers stability of solvated constituents to that of the solvated complex. The electrostatic polarization Gibbs energy of solvation is responsible for the tendency of complexation constants to decrease with increasing solvent polarity; however, non-electrostatic terms contribute as well. While the enthalpy of complexation between benzene and TCNE in gas phase is about -10.0 kcal/mol due to the negative complexation entropy ∆(∆S) = -22.56 cal/mol K, the ∆G of complexation is -3.8 kcal/mol. The solvation part of the complexation Gibbs energy in dichloromethane is +5.14 kcal/mol (PCM-SCF/6-31G* calculation) so that complexation constant K = 0.1 dm3/mol in this solvent was found.

Sign in / Sign up

Export Citation Format

Share Document