Theoretical Calculation of Molecular Structure, Vibrational Spectra, and Molecular Electrostatic Potential of Metolazone

Boopathi, Mannan; Udhayakala, P.; Rajendiran, T. V.; Gunasekaran, S.

doi:10.1007/s10812-016-0235-z

Cited by 10 publications

(3 citation statements)

References 13 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The surface plots of molecular electrostatic potentials (MEPs) [26,27] have been displayed for ethylbenzene, aniline and mixture of ethylbenzene and aniline in Figure 6. In quantum mechanics, one of its most important achievements can be mentioned, which is surface plots.…”

Section: Analysis Of Molecular Electrostatic Potentials (Meps)mentioning

confidence: 99%

A Combined Experimental, DFT and Molecular Dynamics Simulation Study of Binary Mixture of Ethylbenzene and Aniline

Fakhri,

Soltanabadi

2024

ChemistrySelect

View full text Add to dashboard Cite

Density and viscosity values of the binary mixture of ethylbenzene and aniline have been experimentally measured in different mole fractions at temperatures of 293.15 to 313.15 K and at an absolute pressure of 86.7 kPa. Based on the obtained experimental data, the excess molar volume and viscosity deviations have been reported, which can interpret the interactions in this mixture. The obtained data were fitted with the Redlich‐Kister equation. In addition, the viscosity results are discussed using the equation proposed by Gruenberg‐Nissan. After experimental studies, in order to investigate the interactions of these two components and their mixture, quantum mechanical calculations and molecular dynamics simulation have been used. In this way, the structures of the desired molecules have been optimized. Then Atoms in Molecules (AIM) and frontier molecular orbital (FMO) techniques have been used for a more detailed investigation. Finally, by plotting radial distribution functions (RDFs) obtained from molecular dynamics, these interactions have been investigated in a more comprehensive way. In addition, the simulated densities at 298.15 K have been reported. At the end, clear pictures of the interactions of molecules in mixtures were obtained by comparing the achievements of experimental measurements, quantum chemical and calculations MD simulation.

show abstract

Section: Analysis Of Molecular Electrostatic Potentials (Meps)mentioning

confidence: 99%

A Combined Experimental, DFT and Molecular Dynamics Simulation Study of Binary Mixture of Ethylbenzene and Aniline

Fakhri,

Soltanabadi

2024

ChemistrySelect

View full text Add to dashboard Cite

show abstract

“…When the frequency of radiation matches exactly with the vibration frequency of the molecule, absorption of radiation takes place. Thus, the peaks in the IR spectra denote vibration modes at respective peak positions based on the wave number predicted theoretically by the density functional B3LYP/aug-cc-pVQZ method [6]. The analysis of the vibration spectra was done with the optimized structures of SO 2 and SO − 2 .…”

Section: Vibration Spectral Analysismentioning

confidence: 99%

“…Recently, in the year 2014, Zhu et al reported density functional theory (DFT) and natural bond orbital (NBO) calculations to study the electronic structures and bonding interactions between sulfur dioxide molecule and ruthenium (II) atom in two ruthenium-SO 2 adducts [5]. Using the molecular structure, vibrational spectra and molecular electrostatic potential to study large polyatomic molecules like metolazone using the Gaussian 03 program package can be observed in the literature [6]. Ab initio calculations to investigate the enhancement of halogen bonds by σ-hole and π-hole interactions between two molecules containing halogen atom in one, and a negative site in another has been reported by Esrafili and Vakili where, molecular electrostatic potential (MEP) of isolated SO 2 has been computed [7].…”

Section: Introductionmentioning

confidence: 99%

Dissociative electron attachment to sulfur dioxide : A theoretical approach

Jana¹,

Naskar²,

Das³

et al. 2018

Preprint

View full text Add to dashboard Cite

In this present investigation, density functional theory (DFT) and natural bond orbital (NBO) calculations have been performed to understand experimental observations of dissociative electron attachment (DEA) to SO 2 . The molecular structure, fundamental vibrational frequencies with their corresponding intensities and molecular electrostatic potential (MEP) map, signifying the electron density contours, of SO 2 and SO − 2 are interpreted from respective ground state optimized electronic structures calculated using DFT. The MEPs are then quantified and the second order perturbation energies for different oxygen lone pair (n) to σ * and π * interactions of S-O bond orbitals have been calculated by carrying out NBO analysis and the results are investigated. The change in the electronic structure of the molecule after the attachment of a low-energy (≤ 15 eV) electron, thus forming a transient negative ion (TNI), can be interpreted from the n → σ * and n → π * interactions. The results of the calculations are used to interpret the dissociative electron attachment process. The dissociation of the anion SO − 2 into negative and neutral fragments has been explained by interpreting the infrared (IR) spectrum and the different vibration modes. It could be observed that the dissociation of the anion SO − 2 into S − occurs as a result of simultaneous symmetric stretching and bending modes of the molecular anion. While the formation of O − and SO − occurs as a result of anti-symmetric stretching of the molecular anion. The calculated symmetries of the TNI state contributing to the first resonant peak at around 5.2 eV and second resonant peak at around 7.5 eV could be observed from time-dependent density functional theory (TD-DFT) calculations to be an A 1 and a combination of A 1 +B 2 states for the two resonant peaks, respectively. These findings strongly support our recent experimental observations for DEA to SO 2 using the sophisticated velocity map imaging (VMI) technique [Jana and Nandi,

show abstract

Experimental spectroscopic, molecular structure, electronic solvation, biological prediction and topological analysis of 2, 4, 6-tri (propan-2-yl) benzenesulfonyl chloride: An antidepressant agent

Jeelani¹,

Muthu²,

Ramesh³

et al. 2022

Journal of Molecular Liquids

View full text Add to dashboard Cite

Theoretical Calculation of Molecular Structure, Vibrational Spectra, and Molecular Electrostatic Potential of Metolazone

Cited by 10 publications

References 13 publications

A Combined Experimental, DFT and Molecular Dynamics Simulation Study of Binary Mixture of Ethylbenzene and Aniline

A Combined Experimental, DFT and Molecular Dynamics Simulation Study of Binary Mixture of Ethylbenzene and Aniline

Dissociative electron attachment to sulfur dioxide : A theoretical approach

Experimental spectroscopic, molecular structure, electronic solvation, biological prediction and topological analysis of 2, 4, 6-tri (propan-2-yl) benzenesulfonyl chloride: An antidepressant agent

Contact Info

Product

Resources

About