scholarly journals Computational Evaluation of Intermolecular Interaction in Poly(Styrene-Maleic Acid)-Water Complexes Using Density Functional Theory

2021 ◽  
Vol 21 (6) ◽  
pp. 1537
Author(s):  
Daru Seto Bagus Anugrah ◽  
Laura Virdy Darmalim ◽  
Permono Adi Putro ◽  
Liana Dewi Nuratikah ◽  
Nurwarrohman Andre Sasongko ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Molecular Orbital ◽  
Maleic Acid ◽  
Density Functional ◽  
Basis Set ◽  
Water Molecules ◽  
Functional Theory ◽  
High Hydrogen

The high application of Poly(styrene-maleic acid) (PSMA) in an aqueous environment, such as biomedical purposes, makes the interaction between PSMA and water molecules interesting to be investigated. This study evaluated the conformation, the hydrogen bond network, and the stabilities of all the possible intermolecular interactions between PSMA with water (PSMA−(H2O)n, n = 1–5). All calculations were executed using the density functional theory (DFT) method at B3LYP functional and the 6–311G** basis set. The energy interaction of PSMA–(H2O)5 complex was –56.66 kcal/mol, which is classified as high hydrogen bond interaction. The Highest Occupied Molecular Orbital (HOMO) – Lowest Unoccupied Molecular Orbital (LUMO) energy gap decreased with the rise in the number of H2O molecules, representing a more reactive complex. The strongest hydrogen bonding in PSMA–(H2O)5 wasformed through the interaction on O72···O17–H49 with stabilizing energy of 50.32 kcal/mol, that analyzed by natural bond orbital (NBO) theory. The quantum theory atoms in molecules (QTAIM) analysis showed that the hydrogen bonding (EHB) value on O72···O17–H49 was –14.95 kcal/mol. All computational data revealed that PSMA had moderate to high interaction with water molecules that indicated the water molecules were easily transported and kept in the PSMA matrix.

scholarly journals Investigation into the Molecular Properties of 3-(4-Hydroxyphenyl) Prop-2-en-1-one 4-Phenyl Schiff Base and Some of Its Derivatives-DFT and Molecular Docking Studies

2021 ◽  
Vol 9 (1) ◽  
pp. 4-11
Keyword(s):  
Density Functional Theory ◽  
Staphylococcus Aureus ◽  
Hydrogen Bond ◽  
Schiff Base ◽  
Molecular Orbital ◽  
Density Functional ◽  
Molecular Properties ◽  
Basis Set ◽  
Binding Affinities ◽  
Functional Theory

The structure-property relationship is important in understanding molecular behaviors and their best-fit areas of applications. 3-(4-hydroxyphenyl) prop-2-en-1-one 4-phenyl Schiff base and some of its derivatives were optimized via the density functional theory with Becke three Lee Yang Parr correlation and 6-31G* basis set. The molecular properties calculated were the energies of the frontier molecular orbitals [highest occupied molecular orbital (EHOMO), lowest unoccupied molecular orbital (ELUMO), energy bandgap (Eg), chemical hardness (η), softness (S) and hyperpolarizabilities (β)]. The electronic transitions were calculated with the time-dependent density functional theory methods, the absorption maxima (λabs), vertical transition energies (ΔEge), oscillator strengths (f) and molecular orbital (MO) components with their percentage contributions were obtained. The anti-microbial efficacy of the molecules was tested against Staphylococcus aureus aminopeptidase S (AmpS) active site to predict the binding affinities. ADMEtox parameters of all the molecules were also investigated. Eg values ranged from 3.13 to 3.95 eV, β values ranged from 1.45 to 5.81×10-30 esu, and their binding affinities ranged from -4.57 to -6.12 kcal/mol, all were more than that of standard drug, streptomycin (-4.31 kcal/mol). The number of hydrogen bond donors and hydrogen bond acceptors were ranged from 1 to 2 and 3.75 to 5.25, respectively. Variations observed from the calculated molecular properties are the result of varying substituent groups. The molecules can be used as nonlinear optical (NLO) materials and also showed potential for being effective against Staphylococcus aureus.

scholarly journals Substitution Effects on the Optoelectronic Properties of Coumarin Derivatives

2019 ◽  
Vol 10 (1) ◽  
pp. 144
Author(s):  
Amit Kumar ◽  
Roberto Baccoli ◽  
Antonella Fais ◽  
Alberto Cincotti ◽  
Luca Pilia ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Molecular Orbital ◽  
Density Functional ◽  
Optoelectronic Properties ◽  
Exciton Binding Energy ◽  
Basis Set ◽  
Substitution Effects ◽  
Coumarin Derivatives ◽  
Functional Theory

Coumarin derivatives have gathered major attention largely due to their versatile utility in a wide range of applications. In this framework, we report a comparative computational investigation on the optoelectronic properties of 3-phenylcoumarin and 3-heteroarylcoumarin derivatives established as enzyme inhibitors. Specifically, we concentrate on the variation in the optoelectronic characteristics for the hydroxyl group substitutions within the coumarin moiety. In order to realize our aims, all-electron density functional theory and time dependent density functional theory calculations were performed with a localized Gaussian basis-set matched with a hybrid exchange–correlation functionals. Molecular properties such as highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, vertical ionization (IEV) and electron affinity energies, absorption spectra, quasi-particle gap, and exciton binding energy values are examined. Furthermore, the influence of solvent on the optical properties of the molecules is considered. We found a good agreement between the experimental (8.72 eV) and calculated (8.71 eV) IEV energy values for coumarin. The computed exciton binding energy of the investigated molecules indicated their potential optoelectronics application.

Density Functional Theory Based Modeling of the Corrosion on Iron Surfaces

2013 ◽  
Vol 58 (2) ◽  
pp. 321-323 ◽  
Author(s):  
N. Nunomura ◽  
S. Sunada
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Atomic Orbital ◽  
Atomic Layer ◽  
Iron Surface ◽  
Basis Set ◽  
Water Molecules ◽  
Aqueous Corrosion ◽  
Functional Theory ◽  
Adsorption Of Water

In order to understand the first steps of the aqueous corrosion of iron, we have performed density functional theory (DFT) based calculations for water molecules and pre-covered oxygen on iron surface. The surface structure is modeled by iron atomic layer and vacuum region, and then oxygen atom and water molecules are displaced on the surface. Self consistent DFT calculations were performed using a numerical atomic orbital basis set and a norm-conserve pseudopotential method. According to our calculations, with increasing surface oxygen coverage, the iron surface is found to be not activated, which leads to a feeble adsorption of water molecules on iron surface. Our results show that the surface covered oxygen exerts an influence on the adsorption of water molecules on iron surface.

scholarly journals Theoretical Study of a Class of Organic D-π-A Dyes for Polymer Solar Cells: Influence of Various π-Spacers

Crystals ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 163
Author(s):  
Nguyen Van Trang ◽  
Tran Ngoc Dung ◽  
Ngo Tuan Cuong ◽  
Le Thi Hong Hai ◽  
Daniel Escudero ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Polymer Solar Cells ◽  
Basis Set ◽  
Structure Theory ◽  
Functional Theory ◽  
Alkyl Groups

A class of D-π-A compounds that can be used as dyes for applications in polymer solar cells has theoretically been designed and studied, on the basis of the dyes recently shown by experiment to have the highest power conversion efficiency (PCE), namely the poly[4,8-bis(5-(2-butylhexylthio)thiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl-alt-TZNT] (PBDTS-TZNT) and poly[4,8-bis(4-fluoro-5-(2-butylhexylthio)thiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl-alt-TZNT] (PBDTSF-TZNT) substances. Electronic structure theory computations were carried out with density functional theory and time-dependent density functional theory methods in conjunction with the 6−311G (d, p) basis set. The PBDTS donor and the TZNT (naphtho[1,2-c:5,6-c]bis(2-octyl-[1,2,3]triazole)) acceptor components were established from the original substances upon replacement of long alkyl groups within the thiophene and azole rings with methyl groups. In particular, the effects of several π-spacers were investigated. The calculated results confirmed that dithieno[3,2-b:2′,3′-d] silole (DTS) acts as an excellent π-linker, even better than the thiophene bridge in the original substances in terms of well-known criteria. Indeed, a PBDTS-DTS-TZNT combination forms a D-π-A substance that has a flatter structure, more rigidity in going from the neutral to the cationic form, and a better conjugation than the original compounds. The highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gap of such a D-π-A substance becomes smaller and its absorption spectrum is more intense and red-shifted, which enhances the intramolecular charge transfer and makes it a promising candidate to attain higher PCEs.

Protonation Effect on C-N Bond Length of Alkylamines Studied by Molecular Orbital Calculations

2000 ◽  
Vol 55 (9-10) ◽  
pp. 769-771 ◽  
Keyword(s):  
Density Functional Theory ◽  
Bond Length ◽  
Molecular Orbital ◽  
Density Functional ◽  
Second Order ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Functional Theory ◽  
Hartree Fock ◽  
Protonation Effect

Abstract Molecular orbital calculations were performed for the six saturated alkylamines (CH3NH2 , (CH3)2 NH, (CH 3)3 N, CH 3CH2NH2 , (CH3)2 CHNH2 , (CH3)3 CNH2), their protonated cations (CH3NH3 + , (CH3)2NH2 + , (CH3)3NH + , CH3CH2NH3 + , (CH3)2CHNH3 + , (CH3)3CNH3+), and (CH3)4 N + using the Hartree-Fock, second-order M0ller-Plesset, and density functional theory methods with the 6-311+G(d,p) basis set. Protonation lengthens the C-N bonds of the amines by 0.05 -0.08 Å and shortens the C-C bonds of CH3CH2NH2, (CH3)2CHNH2 , and (CH3)3CNH2 by ca. 0.01 Å.

scholarly journals Theoretical Evaluation on The Interaction Between Triglycerides and Methylxanthines Using Density Functional Theory B3LYP/6-31G(d,p) and Molecular Electrostatic Potential

2020 ◽  
Vol 33 (1) ◽  
pp. 171-178
Author(s):  
N.F.M. Azmi ◽  
R. Ali ◽  
A.A. Azmi ◽  
M.Z.H. Rozaini ◽  
K.H.K. Bulat ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Electrostatic Potential ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Basis Set ◽  
Individual Species ◽  
Interaction Energies ◽  
Binding Interaction ◽  
Functional Theory

The binding, interaction and distortion energies between the main triglycerides, palmitic-oleic-stearic (POS) in cocoa butter versus palmitic-oleic-palmitic (POP) in refined, bleached and deodorized (RBD) palm oil with cocoa′s methylxanthines (caffeine, theobromine, and theophylline) during the production of chocolate were theoretically studied and reported. The quantum mechanical software package of Gaussian09 at the theoretical level of density functional theory B3LYP/6-31G(d,p) was employed for all calculations, optimization, and basis set superposition errors (BSSE). Geometry optimizations were carried out to the minimum potential energy of individual species and binary complexes formed between the triglycerides, methylxanthines and polyphenols. The interaction energies for the optimized complexes were then corrected for the BSSE using the counterpoise method of Boys and Bernardi. The results revealed that the binding energy and interaction energy between methylxanthine components in cocoa powder with triglycerides were almost of the same magnitude (13.6-14.5 and 3.4-3.7 kJ/mol, respectively), except for the binary complex of POS-caffeine (25.1 and 10.7 kJ/mol, respectively). Based on the molecular geometry results, the hydrogen bond length and angle correlated well with the interaction energies. Meanwhile, the POS-caffeine complex with two higher and almost linear bond angles showed higher binding and interaction energies as compared to the other methylxanthines. Therefore, a donor-acceptor analysis showed that the hydrogen bond strength was proven using the molecular electrostatic potential (MEP), which resulted in parallel outcomes. The research results were believed to be one of the factors that contributed to the rheological behaviour and sensory perception of cocoa products, especially chocolate.

Spectroscopic and Bioactivity Analysis of Naturally Occurring Methyl Ester of Chlorogenic Acid Using Density Functional Theory Based Quantum Chemical Computation

2019 ◽  
Vol 17 (10) ◽  
pp. 822-825 ◽  
Author(s):  
Ashok Kumar Mishra ◽  
Satya Prakash Tewari
Keyword(s):  
Density Functional Theory ◽  
Molecular Orbital ◽  
Density Functional ◽  
Basis Set ◽  
Theory Approach ◽  
Functional Theory ◽  
Naturally Occurring ◽  
Quantum Chemistry Calculations ◽  
Spectroscopic Characteristics ◽  
Title Molecule

The present study describes the spectroscopic characteristics like IR and Raman active vibrations, (1H, 13C) nuclear magnetic resonance (NMR) chemical shifts and UV-Visible spectra of the molecular geometry obtained using quantum chemistry calculations based on density functional theory approach via B3LYP hybrid functional at 6-31 + G(d, p) basis set of title bioactive natural compound. The calculated highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gap in titled compound is –0.14327 eV which is reasonably small and may be the prime reason for its bioactivity. Theoretical IR active vibration spectra show the maximum peak at 1146 cm–1. The maximum absorption in UV-Vis spectrum has been observed to be occurred at 329 nm. The biological activity has also been examined through virtual screening using molecular docking approach. The calculated spectroscopic characteristics are well aligned with their experi- mental counterparts. The obtained docking score predicts the title molecule to be a good naturally occurring anti diabetic agent. The outcomes of our investigation would be useful for deriving the structural analog of the title molecule for developing an efficient naturopathic anti diabetic drug agent with less side effects.

scholarly journals Structure, Electronic And Vibrational Study of 7-Methyl-2,3-Dihydro-(1,3)Thiazolo(3,2-A) Pyrimidin-5-One by Using Density Functional Theory

2018 ◽  
Vol 22 (2) ◽  
pp. 1-11
Author(s):  
Bhawani Datt Joshi ◽  
Janga Bahadur Khadka ◽  
Atamram Bhatt
Keyword(s):  
Density Functional Theory ◽  
Molecular Orbital ◽  
Density Functional ◽  
Basis Set ◽  
Orbital Energy ◽  
Potential Energy Distribution ◽  
Functional Theory ◽  
Hartree Fock ◽  
Solvent Phase ◽  
Lowest Unoccupied Molecular Orbital

 We have presented molecular structure and vibrational wavenumber assignments of 7-methyl-2,3-dihydro-(1,3)thiazolo(3,2-a)pyrimidin-5-one. Both ab initio Hartree-Fock and density functional theory employing 6-311++G(d,p) basis set have been used for the calculations. The scaled values of the calculated vibrational frequencies were used for assignments on the basis of potential energy distribution. The structure-activity relation has been interpreted by mapping molecular electrostatic potential surface. Electronic properties have been analyzed by using time dependent density functional theory (TD-DFT) for both gaseous and solvent phase. The calculated HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy values show that the charge transfer occurs within the molecule. Journal of Institute of Science and TechnologyVolume 22, Issue 2, January 2018, Page: 1-11 

scholarly journals Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex

2012 ◽  
Vol 2012 ◽  
pp. 1-12 ◽  
Author(s):  
Snehanshu Pal ◽  
T. K. Kundu
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Density Functional ◽  
Bond Formation ◽  
Proton Donor ◽  
Basis Set ◽  
Functional Theory ◽  
Hydrogen Bond Formation ◽  
Water Complex ◽  
Trimethylene Glycol

A detailed quantum chemical calculation based study of hydrogen bond formation in trimethylene glycol- (TMG-) water complex has been performed by Hatree-Fock (HF) method, second-order Møller-Plesset perturbation theory (MP2), density functional theory (DFT), and density functional theory with dispersion function (DFT-D) using 6-31++G(d,p) basis set. B3LYP DFT-D, WB97XD, M06, and M06-2X functionals are used to capture highly dispersive hydrogen bond formation. Geometrical parameters, interaction energy, deviation of potential energy curve of hydrogen-bonded O–H from that of free O–H, natural bond orbital (NBO), atom in molecule (AIM), charge transfer, and red shift are investigated. It is observed that hydrogen bond between TMG and water molecule is stronger in case of TMG acting as proton donor compared to that of water acting as proton donor, and dilute TMG solution would inhibit water cluster formation.

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