Chemistry Commons^™

Facile Molten-Salt Synthesis Of Double Perovskite La2bmno 6 Nanoparticles, Yuanbing Mao

Chemistry Faculty Publications and Presentations

Crystalline double perovskite La2BMnO6 (B = Ni and Co) nanoparticles with an average grain size of ∼64 nm were successfully prepared using a facile, environmentally friendly, scalable molten-salt reaction at 700 °C in air. Their composition and structural and magnetic properties have been characterized.

Titanium Dioxide Nanofibers And Microparticles Containing Nickel Nanoparticles, Faheem A. Sheikh, Javier Macossay-Torres, M. A. Kanjwal, Abdalla Abdal-Hay, Mudasir A. Tantry, Hern Kim

Chemistry Faculty Publications and Presentations

The present study reports on the introduction of various nanocatalysts containing nickel (Ni) nanoparticles (NPs) embedded within TiO2 nanofibers and TiO2 microparticles. Typically, a sol-gel consisting of titanium isopropoxide and Ni NPs was prepared to produce TiO2 nanofibers by the electrospinning process. Similarly, TiO2 microparticles containing Ni were prepared using a sol-gel syntheses process. The resultant structures were studied by SEM analyses, which confirmed well-obtained nanofibers and microparticles. Further, the XRD results demonstrated the crystalline feature of both TiO2 and Ni in the obtained composites. Internal morphology of prepared nanofibers and microparticles containing Ni NPs was characterized by TEM, which …

An Expeditious Iodine-Catalyzed Synthesis Of 3-Pyrrole-Substituted 2-Azetidinones, Debasish Bandyopadhyay, Jessica Cruz, Ram N. Yadav, Bimal K. Banik

Chemistry Faculty Publications and Presentations

2-Azetidinones and pyrroles are two highly important classes of molecules in organic and medicinal chemistry. A green and practical method for the synthesis of 3-pyrrole-substituted 2-azetidinones using catalytic amounts of molecular iodine under microwave irradiation has been developed. Following this method, a series of 3-pyrrole-substituted 2-azetidinones have been synthesized with a variety of substituents at N-1 and at C-4. The procedure is equally effective for mono-as well as polyaromatic groups at the N-1 position of the 2-azetidinone ring. The C-4 substituent has no influence either on the yield or the rate of the reaction. Optically pure 3-pyrrole-substituted 2-azetidinones have also …

Cop1 Mediates The Coordination Of Root And Shoot Growth By Light Through Modulation Of Pin1- And Pin2-Dependent Auxin Transport In Arabidopsis, Massimiliano Sassi, Yanfen Lu, Yonghong Zhang, Juan Wang, Pankaj Dhonukshe, Ikram Blilou, Minqiu Dai, Juan Li, Ximing Gong, Yvon Jaillais, Xuhong Yu, Jan Traas, Ida Ruberti, Haiyang Wang, Ben Scheres, Teva Vernoux, Jian Xu

Chemistry Faculty Publications and Presentations

When a plant germinates in the soil, elongation of stem-like organs is enhanced whereas leaf and root growth is inhibited. How these differential growth responses are orchestrated by light and integrated at the organismal level to shape the plant remains to be elucidated. Here, we show that light signals through the master photomorphogenesis repressor COP1 to coordinate root and shoot growth in Arabidopsis. In the shoot, COP1 regulates shoot-to-root auxin transport by controlling the transcription of the auxin efflux carrier gene PIN-FORMED1 (PIN1), thus appropriately tuning shoot-derived auxin levels in the root. This in turn directly influences root elongation and …

Derivative Couplings With Built-In Electron-Translation Factors: Application To Benzene, Shervin Fatehi, Joseph E. Subotnik

Chemistry Faculty Publications and Presentations

Derivative couplings are the essential quantities at the interface between electronic-structure calculations and nonadiabatic dynamics. Unfortunately, standard approaches for calculating these couplings usually neglect electronic motion, which can lead to spurious electronic transitions. Here we provide a general framework for correcting these anomalies by incorporating perturbative electron-translation factors (ETFs) into the atomic-orbital basis. For a range of representative organic molecules, we find that our ETF correction is often small but can be qualitatively important, especially for few-atom systems or highly symmetric molecules. Our method entails no additional computational cost, such that ETFs are “built-in,” and it is equivalent to a …

Microwave-Assisted Polystyrene Sulfonatecatalyzed Synthesis Of Novel Pyrroles, Rosario Astrid Vargas Cardenas, Blanca Olinda Quintanilla Leal, Ashwini Reddy, Debasish Bandyopadhyay, Bimal K. Banik

Chemistry Faculty Publications and Presentations

Background: Pyrroles are widely distributed in nature and important biologically active molecules. The reaction of amines with 2,5-dimethoxytetrahydrofuran is a promising pathway for the synthesis of pharmacologically active pyrroles under microwave irradiation.

Results: Microwave-induced polystyrenesulfonate-catalyzed synthesis of pyrroles from amines and 2,5- diemthoxytetrahydrofuran has been accomplished with excellent yield. This method produces pyrroles with polyaromatic amines.

Conclusion: The present procedure for the synthesis of N-aromatic substituted pyrroles will find useful application in the area of pharmacologically active molecules.

Identifying Risk Factors For Disparities In Breast Cancer Mortality Among African-American And Hispanic Women, Nancy Tian, Pierre Goovaerts, T. Benjamin Zhan, T. Edwin Chow, J. Gaines Wilson

Chemistry Faculty Publications and Presentations

Background: This study evaluated the risk factors associated with racial disparities in female breast cancer mortality for African-American and Hispanic women at the census tract level in Texas from 1995 to 2005.

Methods: Data on female breast cancer cases were obtained from the Texas Cancer Registry. Socioeconomic and demographic data were collected from Census 2000. Network distance and driving times to mammography facilities were estimated using Geographic Information System techniques. Demographic, poverty and spatial accessibility factors were constructed using principal component analysis. Logistic regression models were developed to predict the census tracts with significant racial disparities in breast cancer mortality …

Communication: Adjusting Charge Transfer State Energies For Configuration Interaction Singles: Without Any Parameterization And With Minimal Cost, Xinle Liu, Shervin Fatehi, Yihan Shao, Brad S. Veldkamp, Joseph Subotnik

Chemistry Faculty Publications and Presentations

In a recent article, we showed that configuration interaction singles (CIS) has a systematic bias against charge-transfer (CT) states: CT vertical excitation energies are consistently too high (by 1-2 eV) as compared with non-CT energies [J. E. Subotnik, J. Chem. Phys. 137, 071104 (2011)]. We now show that this CIS error can be corrected approximately by performing a single Newton- Raphson step to reoptimize orbitals, thus establishing a new set of orbitals which better balances ground and excited state energies. The computational cost of this correction is exactly that of one coupled-perturbed Hartree-Fock calculation, which is effectively the cost of …

Sorption Kinetic Study Of Selenite And Selenate Onto A High And Low Pressure Aged Iron Oxide Nanomaterial, Christina M. Gonzalez, Jeffrey Hernandez, Jose R. Peralta-Videa, Cristian E. Botez, Jason Parsons, Jorge L. Gardea-Torresdey

Chemistry Faculty Publications and Presentations

The sorption of selenite (SeO32−) and selenate (SeO42−) onto Fe3O4 nanomaterials produced by non microwave-assisted or microwave-assisted synthetic techniques was investigated through use of the batch technique. The phase of both synthetic nanomaterials was determined to be magnetite by X-ray diffraction. The average grain sizes of non microwave-assisted and microwave-assisted synthetic Fe3O4 were determined to be 27 and 25 nm, respectively through use of the Scherrer's equation. Sorption of selenite was pH independent in the pH range of 2-6, while sorption of selenate decreased at pH 5 and 6. The addition of Cl− had no significant effect on selenite or …

Polystyrenesulfonate-Catalyzed Synthesis Of Novel Pyrroles Through Paal-Knorr Reaction, Mandira Banik, Bianca Ramirez, Ashwini Reddy, Debasish Bandyopadhyay, Bimal K. Banik

Chemistry Faculty Publications and Presentations

Background: The classical Paal-Knorr reaction is one of the simplest and most economical methods for the synthesis of biologically important and pharmacologically useful pyrrole derivatives.

Results: Polystyrenesulfonate-catalyzed simple synthesis of substituted pyrroles following Paal-Knorr reaction has been accomplished with an excellent yield in aqueous solution. This method also produces pyrroles with multicyclic polyaromatic amines.

Conclusions: The present procedure for the synthesis of N-polyaromatic substituted pyrroles will find application in the synthesis of potent biologically active molecules.

Structural Basis For Ca 2+-Induced Activation And Dimerization Of Estrogen Receptor Alpha By Calmodulin, Yonghong Zhang, Zhigang Li, David B. Sacks, James B. Ames

Chemistry Faculty Publications and Presentations

The estrogen receptor α (ER-α) regulates expression of target genes implicated in development, metabolism, and breast cancer. Calcium-dependent regulation of ER-α is critical for activating gene expression and is controlled by calmodulin (CaM). Here, we present the NMR structures for the two lobes of CaM each bound to a localized region of ER-α (residues 287–305). A model of the complete CaM·ER-α complex was constructed by combining these two structures with additional data. The two lobes of CaM both compete for binding at the same site on ER-α (residues 292, 296, 299, 302, and 303), which explains why full-length CaM binds …

A Microwave-Assisted Bismuth Nitrate-Catalyzed Unique Route Toward 1,4-Dihydropyridines, Debasish Bandyopadhyay, Stephanie Maldonado, Bimal K. Banik

Chemistry Faculty Publications and Presentations

The classical Hantzsch reaction is one of the simplest and most economical methods for the synthesis of biologically important and pharmacologically useful 1,4-dihydropyridine derivatives. Bismuth nitrate pentahydrate under microwave irradiation is proven to act as a very efficient catalyst for a one-pot, three-component synthesis of 1,4-dihydropyridines in excellent yields from diverse amines/ammonium acetate, aldehydes and 1,3-dicarbonyl compounds within 1-3 min under solvent-free conditions. The present environmentally benign procedure for the synthesis of 1,4-dihydropyridines is suitable for library synthesis and it will find application in the synthesis of potent biologically active molecules. The excellent yield and extreme rapidity of the method …

Bismuth Nitrate-Induced Microwave-Assisted Expeditious Synthesis Of Vanillin From Curcumin, Debasish Bandyopadhyay, Bimal K. Banik

Chemistry Faculty Publications and Presentations

Background: Curcumin and vanillin are the two useful compounds in food and medicine. Bismuth nitrate pentahydrate is an economical and ecofriendly reagent.

Method: Bismuth nitrate pentahydrate impregnated montmorillonite KSF clay and curcumin were subjected to microwave irradiation.

Results: Microwave-induced bismuth nitrate-promoted synthesis of vanillin from curcumin has been accomplished in good yield under solvent-free condition. Twenty-five different reaction conditions have been studied to optimize the process.

Conclusion: The present procedure for the synthesis of vanillin may find useful application in the area of industrial process development.

Ultrasound-Assisted Aza-Michael Reaction In Water: A Green Procedure, Debasish Bandyopadhyay, Sanghamitra Mukherjee, Luis C. Turrubiartes, Bimal K. Banik

Chemistry Faculty Publications and Presentations

The conjugate addition of amines to conjugated alkenes (commonly known as aza-Michael reaction) constitutes a key step for the synthesis of various complex natural products, antibiotics, α-amino alcohols and chiral auxiliaries. Ultrasound-induced addition of several amines to α, β-unsaturated ketones, esters and nitriles has been carried out very efficiently in water as well as under solvent-free conditions. No catalysts or solid supports have been used in this method. Remarkable enhancement of reaction rate has been observed in water under ultrasound-induced method. This environmentally benign procedure has provided clean formation of the products with better selectivity.

A Simple Approach For Synthesis, Characterization And Bioactivity Of Bovine Bones To Fabricate The Polyurethane Nanofiber Containing Hydroxyapatite Nanoparticles, Faheem A. Sheikh, M. A. Kanjwal, Javier Macossay-Torres, N. A. M. Barakat, H. Y. Kim

Chemistry Faculty Publications and Presentations

In the present study, we had introduced polyurethane (PU) nanofibers that contain hydroxyapatite (HAp) nanoparticles (NPs) as a result of an electrospinning process. A simple method that does not depend on additional foreign chemicals had been employed to synthesize HAp NPs through the calcination of bovine bones. Typically, a colloidal gel consisting of HAp/PU had been electrospun to form nanofibers. In this communication, physiochemical aspects of prepared nanofibers were characterized by FE-SEM, TEM and TEM-EDS, which confirmed that nanofibers were well-oriented and good dispersion of HAp NPs, over the prepared nanofibers. Parameters, affecting the utilization of the prepared nanofibers in …