Comparative analysis of a full-electron basis set and pseudopotential for the iodine atom in DFT quantum-chemical calculations of iodine-containing compounds

Yurieva, A. G.; Полещук, О. Х.; Филимонов, В. Д.

doi:10.1007/s10947-008-0073-9

Cited by 45 publications

(28 citation statements)

References 15 publications

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“…The initial geometries were opti mized by DFT method employing Becke's 3 parame ter Hybrid Functional (B3LYP) and 6-311G(d,p) and DGDZVP basis sets [38,39]. Moreover, the frequency calculations were performed to confirm that the opti mized geometries are at the energy minimum both in case of gaseous and solvent model (PCM) [40].…”

Section: Reagentsmentioning

confidence: 99%

Synergistic effect of perchlorate ions and acetonitrile medium explored for extension in copper redoximetry

Rizvi¹,

Akhoon²,

Maqsood³

et al. 2015

J Anal Chem

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The impact of perchlorate ions and acetonitrile medium on copper redox couple was investigated. The acetonitrile solvent and perchlorate ions were found to synergistically increase the redox potential of Cu(II)-Cu(I) couple, thereby increasing its ability to oxidize more systems and expand the copper redoxi metric analysis window. The difference in the behavior of thiourea towards copper(II) salts in aqueous and non aqueous media was also explored. Based on the synergistic effect, an electroanalytical method for com position analysis of copper(I) thiourea complexes was proposed. Kinetic and quantum chemical studies have been used for mechanistic insight into synergistic effect of acetonitrile and perchlorate ions on copper redox couple.

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Section: Reagentsmentioning

confidence: 99%

Synergistic effect of perchlorate ions and acetonitrile medium explored for extension in copper redoximetry

Rizvi¹,

Akhoon²,

Maqsood³

et al. 2015

J Anal Chem

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show abstract

“…The only exception was the molecule containing the iodine atom, IOU. For this derivative the DGDZVP basis set (the 6‐31G basis does not exist for iodine) augmented with one extra set of sp symmetry functions (DGDZVP++) was used. To generate these exponents we took advantage of the fact that the ratio of two consecutive exponents for a given symmetry in a variationally optimized basis set is approximately constant (a foundation for the even‐ and well‐tempered type basis sets) .…”

Section: Methodsmentioning

confidence: 99%

Electrophilic 5‐Substituted Uracils as Potential Radiosensitizers: A Density Functional Theory Study

2016

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Although 5-bromo-2'-deoxyuridine (5BrdU) possesses significant radiosensitizing power in vitro, clinical studies do not confirm any advantages of radiotherapy employing 5BrdU. This situation calls for a continuous search for efficient radiosensitizers. Using the proposed mechanism of radiosensitization by 5BrdU, we propose a series of 5-substituted uracils, XYU, that should undergo efficient dissociative electron attachment. The DFT-calculated thermodynamic and kinetic data concerning the XYU degradations induced by electron addition suggests that some of the scrutinized derivatives have much better characteristics than 5BrdU itself. Synthesis of these promising candidates for radiosensitizers, followed by studies of their radiosensitizing properties in DNA context, and ultimately in cancer cells, are further steps to confirm their potential applicability in anticancer treatment.

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“…The geometry was optimized using Density Functional Theory (DFT), at the B3LYP (Becke, 1993; Lee et al ., 1988) Level. Basis sets used were: LANL2DZ (Wadt and Hay, 1985; Hay and Wadt, 1985a; 1985b) and DGDZVP (Yurieva et al ., 2008; Dunning and Huzinaga, 1976). Analysis of results was performed using Natural Bond Orbital Theory (Reed et al ., 1988; Weinhold, 1998).…”

Section: Methodsmentioning

confidence: 99%

A Quantum Mechanical Study of Structural and Electronic Dilution Effects in Paramagnetic Chemical Exchange Saturation Transfer Agents

Miller

Moore

2014

Journal of Organic and Biomolecular Simulations

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We present a computational study of the effect of chemical modifications of the meta and para substituents in the coordinating pendant arm of a modified 1,4,7,10-tetraazacyclododecane-N, N’, N″, N‴-tetraamide (DOTAM) ligand on the Chemical Exchange Saturation Transfer (CEST) signal. Magnetic Resonance Imaging (MRI) is currently one of the most widely used techniques available. MRI has led to a new class of pharmaceuticals termed “imagining” or “contrast” agents. These agents usually work by incorporating lanthanide metals such as Gadolinium (Gd) and Europium (Eu). This allows the contrast agents to take advantage of the paramagnetic properties of the metals, which in turn enhances the signal detectable by MRI. The effect of simple electron-withdrawing (e.g., nitro) and electron-donating (e.g., methyl) substituents chemically attached to a modified chelate arm (pendant arm) is quantified by charge transfer interactions in the coordinated water-chelate system computed from quantum mechanics. This study attempts to reveal the origin of the substituent effect on the CEST signal and the electronic structure of the complex. We find that the extent of Charge Transfer (CT) depends on orbital orientations and overlaps. However, CT interactions occur simultaneously from all arms, which causes a dilution effect with respect to the pendant arm.

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Comparative analysis of a full-electron basis set and pseudopotential for the iodine atom in DFT quantum-chemical calculations of iodine-containing compounds

Cited by 45 publications

References 15 publications

Synergistic effect of perchlorate ions and acetonitrile medium explored for extension in copper redoximetry

Synergistic effect of perchlorate ions and acetonitrile medium explored for extension in copper redoximetry

Electrophilic 5‐Substituted Uracils as Potential Radiosensitizers: A Density Functional Theory Study

A Quantum Mechanical Study of Structural and Electronic Dilution Effects in Paramagnetic Chemical Exchange Saturation Transfer Agents

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