Molecular structure and solvent effects on the dipole moments and polarizabilities of some aniline derivatives

Targema, Msugh; Obi-Egbedi, N.O.; Adeoye, Moriam Dasola

doi:10.1016/j.comptc.2013.02.020

Cited by 70 publications

(49 citation statements)

References 32 publications

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“…), the cross sections of different scattering, and collision processes, and the optical properties of a system. 8 The calculated polarizability of betulin in different solvents is presented in Table 4, which shows that polarizability (α tot ) of betulin in these solvents ranged from 356.35 to 455.06 a.u. The plot of polarizability vs. solvent is shown in Figure 4.…”

Section: Resultsmentioning

confidence: 99%

“…In 2012, Pospíšil and colleagues reported the theoretical study of interactions between betulin and variable amounts of water. 5 The variation in solvent polarity and the type of solute-solvent interaction(s) can affect the calculated geometry, dipole moment, polarizability, hyperpolarizability and other molecular properties 6,7 due to variable interactions with the frontier molecular orbitals 6,8 and hence, can influence the stability and reactivity of the molecule. Density Functional Theory (DFT) calculations provide a greater detail of molecular characteristics and interactions which lead to a good understanding of molecular properties.…”

Section: Previous Biological Investigations Have Demonstrated Antimicmentioning

confidence: 99%

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

Khan

Rashid

Hossain

et al. 2017

Dhaka Univ. J. Pharm. Sci

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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.

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Section: Resultsmentioning

confidence: 99%

Section: Previous Biological Investigations Have Demonstrated Antimicmentioning

confidence: 99%

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

Khan

Rashid

Hossain

et al. 2017

Dhaka Univ. J. Pharm. Sci

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“…In Eq. 4, in a molecular orbital that is doubly occupied (closed shell system), the character C μi is defined for μth basis function in the ith molecular orbital as a basis function in MO [36][37][38][39][40][41][42][43][44][45][46][47][48][49][50]:…”

Section: Computational and Theoretical Methodsmentioning

confidence: 99%

Molecular interactions between PAMAM dendrimer and some medicines that suppress the growth of hepatitis virus (Adefovir, Entecavir, Telbivudine, Lamivudine, Tenofovir): a theoretical study

Bayat

Elahi

2019

Int Nano Lett

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Viral hepatitis is a common viral infection, can be dangerous, involves the body and leads to inflammation and destruction of tissue and normal function of the liver. Viral hepatitis is a major cause of premature death in human beings. According to the World Health Organization, it was assumed that there are more than 385 and 170 million carriers of hepatitis B and C in the world, respectively, and more than a million deaths occur due to hepatitis each year. There are a few specific drugs to treat hepatitis. To overcome some of these problems, nanoparticle systems containing organic and inorganic compounds are used for pharmaceutical purpose. One of these nanostructures is dendrimer. Dendrimers are repetitively branched nanomolecules. In this study, a theoretical study of the structural probabilities of nanostructure complex formation between polyamidoamine dendrimers (PAMAM) and some drugs that suppress the growth of hepatitis virus (Adefovir, Entecavir, Telbivudine, Lamivudine, Tenofovir: 1-5) has been carried out. The possibility of drug release, drug delivery and drug separation by PAMAM has been investigated. MMFF94 method has been used to provide results and medical solutions. In all the drug-PAMAM complexes, the relative energy levels of the complex energy have been calculated by the RHF/PM6 method. Medicine delivery, release process of drugs and separation of drugs from the in vivo and in vitro real sample were the main enforceable results obtained from this theoretical study of medicines 1-5 & PAMAM. This model has predicted an imaginary method to separate the medicines from real samples and study the drug release process of the discussed complexes. The imaginary separation procedure that suppresses the growth of hepatitis virus-1-5 medicine mixture in in vitro samples is discussed. It is possible to collect compounds 1 and 2 by PAMAM and separate Adefovir, Telbivudine and Tenofovir (3-5) from the mixture of the sample of medicines 1-5.

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“…A molecule with a low HOMO-LUMO energy gap is more polarizable (Tables 2 and 3) and possesses high chemical reactivity, low kinetic stability, and high electro-optic response and is known as soft molecule (Targema, 2013). The calculated polarizability of metronidazole is presented in table 2 and figure 2, which indicate that the polarizability gradually decreased when going from higher to lower dielectric constant i.e., the reactivity The first order hyperpolarizability (β) is the measure of the nonlinear optical activity which can be of different types such as βvec (β vector), β|| (β parallel) and βtot (β total).…”

Section: Polarizability and First Order Hyperpolarizabilitymentioning

confidence: 99%

“…The polarizability is used to determine the strength of molecular interactions and optical properties of a system (Targema, 2013). A molecule with a low HOMO-LUMO energy gap is more polarizable (Tables 2 and 3) and possesses high chemical reactivity, low kinetic stability, and high electro-optic response and is known as soft molecule (Targema, 2013).…”

Section: Polarizability and First Order Hyperpolarizabilitymentioning

confidence: 99%

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

et al. 2016

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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.

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Molecular structure and solvent effects on the dipole moments and polarizabilities of some aniline derivatives

Cited by 70 publications

References 32 publications

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

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

Molecular interactions between PAMAM dendrimer and some medicines that suppress the growth of hepatitis virus (Adefovir, Entecavir, Telbivudine, Lamivudine, Tenofovir): a theoretical study

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

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