Stability Analysis and Frontier Orbital Study of Different Glycol and Water Complex

Pal, Snehanshu; Kundu, Tarun Kumar

doi:10.1155/2013/753139

Cited by 19 publications

(11 citation statements)

References 45 publications

(44 reference statements)

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“…The HOMO-concentrated parts of the molecules tend to have high electron-donating capacity whereas the LUMO-concentrated sites possess high electron accepting capacity. 29 The atomic compositions corresponding to the maximum contribution (>5%) to the HOMO and LUMO of ionic liquid added β-PVDF systems are listed in Tables 6 and 7, respectively. For every ionic liquid added βsystem, the imidazolium rings of the cations of ionic liquids comprised of three carbon atoms C34, C36 † , C37 † and two nitrogen atoms N33 † ,N35 † cover almost 88% of total HOMO composition and atoms N33 † , C34 † ,N35 † ,C71 † and H41 † cover almost around 75% of total LUMO composition ( † refer Figure 3(b) Table 8 along with the mention of HOMO-LUMO energy gap.…”

Section: Frontier Orbitals Their Composition Analysis and Chemical Pmentioning

confidence: 99%

“…The current article intends to provide a detailed quantum chemical description of PVDF/IL molecular complexes using density functional theory calculations, which has been successful in analysing the structure, stability and electronic properties for this type of chemical systems. 28,29 To identify the exact regions of molecular interaction it is important to consider the PVDF and ionic liquid molecules as isolated systems. Both αand β-PVDF are studied in the pure state, as well as in PVDF/IL complex state to provide a comparative analysis of the molecular interaction.…”

Section: Introductionmentioning

confidence: 99%

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Density functional theory studies on PVDF/ionic liquid composite systems

Sarkar

Kundu

2018

J Chem Sci

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Density functional theory calculations with and without dispersion correction were performed to describe the effect of the addition of ionic liquids (ILs) to polyvinylidene fluoride (PVDF) molecules. All the calculations were carried out for four monomer units of αand β-PVDF and 1-n-alkyl 3-methylimidazolium tetrafluoroborate [C n MIM] [BF 4 ] (n = 2, 4, 6, 8, 10) ionic liquids. Dispersion correction is found to be essential to describe ion pair (within the IL molecule) interaction and polymer-ionic liquid interaction. Frontier orbitals (HOMO, LUMO) compositions and energies were obtained for individual PVDF molecules, ionic liquids and ionic liquid added polymer complexes to demonstrate the variation in different chemical parameters like hardness, softness, chemical potential, electronegativity, the electron affinity of the systems. Mulliken and atomic dipole moment corrected Hirshfeld population analyses were carried out to provide a quantitative analysis of partial atomic charge distribution. Molecular electrostatic potential plots, mapped on to total electron density surfaces, are provided to depict the reactive parts of the molecules under study. Natural bond orbital analysis was also carried out to quantify the extent of electron delocalization caused by PVDF-IL anion and PVDF-IL cation weak interactions.

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Section: Frontier Orbitals Their Composition Analysis and Chemical Pmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Density functional theory studies on PVDF/ionic liquid composite systems

Sarkar

Kundu

2018

J Chem Sci

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“…In Table we have compiled H‐bond dissociation energies obtained from reported DFT calculations (where the 6–31++G** basis set was used) . It has been found that the second order Møller‐Plesset (MP2) functionals perform well in the prediction of hydrogen bond lengths, angles, and energies .…”

Section: Resultsmentioning

confidence: 99%

Hydrogen bond lifetimes and statistics of aqueous mono‐, di‐ and tri‐ethylene glycol

Olsen

Kvamme

2016

AIChE Journal

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Hydrogen bond statistics, energy distributions of hydrogen bonds and hydrogen bond lifetimes for aqueous monoethylene glycol (MEG), diethylene glycol (DEG), and triethylene glycol (TEG) were investigated at temperatures ranging from 275 to 370 K at 101.325 kPa using molecular dynamics simulations. Each individual type of hydrogen bond were studied separately to better understand how each type of hydrogen bond affected the collective behavior often measured in experiments. We also studied the effects of glycols on water–water hydrogen bond structures and lifetimes. Decay constants for hydroxyl type hydrogen bonds, as well as for water based hydrogen bonds were in the same order, thus indicating that all these hydrogen bonds play an essential role in the process of dielectric relaxation. Correlations between water hydrogen bond distances and angles were not affected markedly by adding glycols. However, hydrogen bond lifetimes increased by 9, 29, and 62 times by adding MEG, DEG, and TEG, respectively. © 2016 American Institute of Chemical Engineers AIChE J, 63: 1674–1689, 2017

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“…The main hydrogen bonding interactions taking place within DBM containing TEG include those formed through intra‐ and intermolecular protein interactions, TEG–protein interactions and intra‐ and intermolecular TEG–TEG interactions. A recent frontier orbital study has indicated that the alcohol groups of triethylene glycol are most energetically stable when accepting hydrogen bonds from other molecules such as water, resulting in shorter O‐‐‐H bond distance, greater interaction energy, and a higher degree of charge transfer compared to when it acted as a hydrogen bond donor . Accordingly, it is most likely that TEG will preferentially act as a hydrogen bond acceptor in the presence of other hydrogen bond donors such as water and protein.…”

Section: Resultsmentioning

confidence: 99%

Changes in hydrogen bonding in protein plasticized with triethylene glycol

Hicks

Verbeek

Lay

et al. 2015

J of Applied Polymer Sci

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Bloodmeal decolored with 4 wt % peracetic acid can be extruded into a semi-transparent bio-plastic through the addition of sodium dodecyl sulfate (SDS), water, and triethylene glycol (TEG). TEG is often used to plasticize protein thermoplastic materials because of its ability to form both hydrophobic and hydrogen bonds. Synchrotron-based FT-IR was used to monitor changes in the types of hydrogen bonding occurring in TEG plasticized protein during heating. Heating was found to overcome a portion of the weaker hydrogen bonds found within and between proteins, observed as a blue-shift in the N-H and O-H stretching vibrations occurring at 3280 cm 21 . TEG was shown to be involved in a larger array of hydrogen bonding environments after heating, evidenced by the broadening of the C-OH stretch around 1076 cm 21 , suggesting improved plasticizer-protein interactions. Additionally, these bonds were found to be as strong as the original interactions, observed as a shift in the C-OH peak back to its original wavenumber (1076 cm 21 ) during cooling. Initially, TEG was spatially distributed into distinct plasticizer-rich and plasticizer-poor domains, giving rise to two glass transitions. Heating allowed the migration and uniform dispersion of TEG throughout the material, and merged the two glass transitions into one broader glass transition region. Heating during DSC removed the peak around 60 C corresponding to the enthalpy of relaxation, which is associated with physical aging of amorphous and semi-crystalline polymers. While physical aging occurred during the storage of DBM, in the presence of TEG it occurred to a lesser extent. V C 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2015, 132, 42166.

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Stability Analysis and Frontier Orbital Study of Different Glycol and Water Complex

Cited by 19 publications

References 45 publications

Density functional theory studies on PVDF/ionic liquid composite systems

Density functional theory studies on PVDF/ionic liquid composite systems

Hydrogen bond lifetimes and statistics of aqueous mono‐, di‐ and tri‐ethylene glycol

Changes in hydrogen bonding in protein plasticized with triethylene glycol

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