Web-Based Job Submission Interface for the GAMESS Computational Chemistry Program

Perri, Mark J.; Weber, Stefanie

doi:10.1021/ed5004228

Cited by 67 publications

(51 citation statements)

References 18 publications

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“…In conjunction with experimental studies, DFT computations can provide insight to the contrary behavior of chiral molecules, as previously illustrated by D-alanine's enantioselective adsorptive behavior [44]. The DFT framework in this study utilized the gradient correction non-local correlation functional of Lee, Yang, and Parr (B3LYP) with a basis set of 6-31G*, using the online GAMESS software [45,46]. Table 2 presents a comparison of the DFT-derived total energies and geometric properties of R-and S-IBU.…”

Section: Effect Of Feed Concentration On Adsorptionmentioning

confidence: 99%

Removal of Enantiomeric Ibuprofen in a Nanofiltration Membrane Process

Higgins

Duranceau

2020

Membranes

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A study of the behavior of R- and S-enantiomers of ibuprofen (R-IBU and S-IBU) in aqueous solution by nanofiltration (NF) membranes revealed that up to 23% of the pharmaceutical was adsorbed onto the stainless steel equipment of a flat-sheet experimental unit. Mass balances disclosed that IBU’s S-enantiomer was primarily responsible for the adsorption onto the equipment. Additional IBU adsorption was also experienced on the NF membrane coupons, verified by increased contact angle measurements on the surfaces. The IBU-equipment adsorptive relationship with and without the membrane coupon were best described by Freundlich and Langmuir isotherms, respectively. At a feed water pH of 4.0 units and racemic µg/L IBU concentrations, NF removal ranged from 34.5% to 49.5%. The rejection of S-IBU was consistently greater than the R-enantiomer. Adsorption onto the surfaces influenced NF rejection by 18.9% to 27.3%. The removal of IBU displayed a direct relationship with an increase in feed water pH. Conversely, the adsorption of IBU exhibited an indirect relationship with an increase in feed water pH.

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Section: Effect Of Feed Concentration On Adsorptionmentioning

confidence: 99%

Removal of Enantiomeric Ibuprofen in a Nanofiltration Membrane Process

Higgins

Duranceau

2020

Membranes

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“…58 The computation jobs were submitted through a web-based interface maintained by the Perri Group at Sonoma State University. 59…”

Section: Acknowledgmentsmentioning

confidence: 99%

Synthesis of 4-Chloro-1,3-Diazobenzene Bent-Cores Liquid Crystal and Characterizations of Its Mesogenic Behaviors and Photosensitivity

Lü¹,

Zhang²,

Yan³

et al. 2020

Preprint

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Azobenzene-based bent-core liquid crystals demonstrate a variety of mesomorphic behaviors and photochromic properties which are desirable for optical switching. In this study, a novel compound was synthesized by adding azo functional groups and chlorine substituent to the central bent-cores to form a 4-chloro-1,3-dizaophenylene bent-core. This compound was characterized by fourier-transform infrared spectroscopy (FTIR), 1H and 13C nuclear magnetic resonance (NMR), mass spectrometry (MS), differential scanning calorimetry (DSC), polarized optical microscopy (POM), ultraviolet–visible spectroscopy (UV-Vis) to evaluate its structure, mesogenic properties, and photosensitivity. The experimental results show that compound 4c exhibits a broad temperature window of 63.8 °C for nematic phase, rapid photoisomerization in seconds, and high cis fraction 0.81. At room temperature, compound 4c dissolved in ethyl acetate solution can reach photostationary state in 10 seconds. At 95 °C, compound 4c in nematic phase became isotropic liquid under UV-irradiation in 3 seconds due to the forward trans – cis photoisomerization and can be restored to be nematic under natural visible light in 5 seconds because of the backward cis – trans photoisomerization. Density functional theory calculations confirm that the diazo as the central linkages instead of esters can effectively reduce the molecular dipole moment, which promotes these favorable characteristics. This study provides valuable insights to improve future design of azobenzene bent-core liquid crystals for practical applications especially in photonic applications.

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“…63 The computation jobs were submitted through a web-based interface maintained by the Perri Group at Sonoma State University, USA. 64…”

Section: Acknowledgementsmentioning

confidence: 99%

Synthesis of 4-Chloro-1,3-Diazobenzene Bent-Cores Liquid Crystal and Characterizations of Its Mesogenic Behaviors and Photosensitivity

Lü¹,

Zhang²,

Yan³

et al. 2020

Preprint

View full text Add to dashboard Cite

Azobenzene-based bent-core liquid crystals demonstrate a variety of mesomorphic behaviours and photochromic properties which are desirable for optical switching. In this study, a novel compound 4c was synthesised by adding azo functional groups and chlorine substituent to the central bent-core. The structure, mesogenic properties, and photosensitivity of 4c was characterised by fourier-transform infrared spectroscopy (FTIR), 1H and 13C nuclear magnetic resonance (NMR), mass spectrometry (MS), differential scanning calorimetry (DSC), polarised optical microscopy (POM), and ultraviolet–visible spectroscopy (UV-Vis). The experimental results show that 4c exhibited a broad temperature window of nematic phase (63.8 °C), rapid trans – cis photoisomerisation in seconds, and high cis fraction of 0.81. At room temperature, 4c dissolved in ethyl acetate can reach photostationary state in 10 seconds. At 95 °C, nematic 4c became isotropic under UV irradiation in 3 seconds and can be restored to be nematic under natural visible light in 5 seconds. Quantum mechanics calculations confirm that using azos instead of esters as the central linkages can effectively reduce the molecular dipole moment and enhance the overall molecular polarisabilities, which promotes favourable mesogenic and photonic behaviours. This study provides novel synthesis route and synergistic approach to advance the design of azobenzene bent-core liquid crystals.

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Web-Based Job Submission Interface for the GAMESS Computational Chemistry Program

Cited by 67 publications

References 18 publications

Removal of Enantiomeric Ibuprofen in a Nanofiltration Membrane Process

Removal of Enantiomeric Ibuprofen in a Nanofiltration Membrane Process

Synthesis of 4-Chloro-1,3-Diazobenzene Bent-Cores Liquid Crystal and Characterizations of Its Mesogenic Behaviors and Photosensitivity

Synthesis of 4-Chloro-1,3-Diazobenzene Bent-Cores Liquid Crystal and Characterizations of Its Mesogenic Behaviors and Photosensitivity

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