Chemistry Commons^™

Posterolateral Neck Texture (Insulin Neck): Early Sign Of Insulin Resistance, Katie S. Payne, Ryan K. Rader, Guido Lastra, William V. Stoecker

Chemistry Faculty Research & Creative Works

No abstract provided.

Structural And Magnetic Properties Of La₀.₇Sr₀.₃Mn₁₋ₓniₓo₃ (X ≤ 0.4), Thomas F. Creel, Jinbo Yang, Mehmet Kahveci, Satish K. Malik, Sylvio Quezado, Oran Allan Pringle, William B. Yelon, William Joseph James

Physics Faculty Research & Creative Works

We have studied the structural and magnetic properties of La_0.7Sr_0.3Mn_1-xNi_xO₃ (x = 0.05, 0.1, 0.20, 0.30, and 0.40) perovskites using x-ray and neutron diffraction and magnetic measurements. Our data consist of neutron (γ = 1.479Å) and x-ray (γ = 1.5481Å; Cu Kα) powder diffraction and magnetization measurements. We previously suggested these systems transition from ferromagnetic to antiferromagnetic ordering with the intermediate concentrations containing coexisting domains of ferromagnetically and antiferromagnetically ordered states. Upon further detailed examination, we find that the samples are homogeneous and that neutron data can be fitted to a …

Targeting Udp-Galactopyranose Mutases From Eukaryotic Human Pathogens, Karina Kizjakina, John J. Tanner, Pablo Sobrado

Chemistry Faculty Research & Creative Works

UDP-Galactopyranose mutase (UGM) is a unique flavin-dependent enzyme that catalyzes the conversion of UDPgalactopyranose (UDP-Galp) to UDP-galactofuranose (UDP-Galf). The product of this reaction is the precursor to Galf, a major component of the cell wall and of cell surface glycoproteins and glycolipids in many eukaryotic and prokaryotic human pathogens. The function of UGM is important in the virulence of fungi, parasites, and bacteria. Its role in virulence and its absence in humans suggest that UGM is an ideal drug target. Significant structural and mechanistic information has been accumulated on the prokaryotic UGMs; however, in the past few years the research …

Impedance Analysis Of Dielectric Nanoparticles Enabled Via A Self-Assembled Monolayer, Sasidhar Siddabattuni, Thomas P. Schuman, Vladimir Petrovsky, Fatih Dogan

Materials Science and Engineering Faculty Research & Creative Works

Impedance spectroscopy has been shown to be a powerful tool to investigate the dielectric characteristics of powders suspended in suitable liquids. The electrical and dielectrical contributions of different components of the slurry can be extracted from the impedance spectra through measurement of frequency-dependent relaxations. However, for ferroelectric powders that possess innate surface conductivity, such as BaTiO₃, nanoparticles have sufficient conductivity to exclude low frequency fields that preclude impedance characterization of the particle core. In this work, the slurry technique is shown to be effective for dielectric characterization of not only micrometer-sized particles through equivalent circuit modeling but also …

Synthesis And Fading Of Eighteenth-Century Prussian Blue Pigments: A Combined Study By Spectroscopic And Diffractive Techniques Using Laboratory And Synchrotron Radiation Sources, Louise Samain, Fernande Grandjean, Gary J. Long, Pauline Martinetto, Pierre Bordet, Jana Sanyova, David Strivay

Chemistry Faculty Research & Creative Works

Prussian blue, a hydrated iron(III) hexacyanoferrate(II) complex, is a synthetic pigment discovered in Berlin in 1704. Because of both its highly intense color and its low cost, Prussian blue was widely used as a pigment in paintings until the 1970s. The early preparative methods were rapidly recognized as a contributory factor in the fading of the pigment, a fading already known by the mid-eighteenth century. Herein two typical eighteenth-century empirical recipes have been reproduced and the resulting pigment analyzed to better understand the reasons for this fading. X-ray absorption and Mössbauer spectroscopy indicated that the early syntheses lead to Prussian …

Dielectric Properties Of Polymer–Particle Nanocomposites Influenced By Electronic Nature Of Filler Surfaces, Sasidhar Siddabattuni, Thomas P. Schuman, Fatih Dogan

Materials Science and Engineering Faculty Research & Creative Works

The interface between the polymer and the particle has a critical role in altering the properties of a composite dielectric. Polymer-ceramic nanocomposites are promising dielectric materials for many electronic and power devices, combining the high dielectric constant of ceramic particles with the high dielectric breakdown strength of a polymer. Self-assembled monolayers of electron rich or electron poor organophosphate coupling groups were applied to affect the filler–polymer interface and investigate the role of this interface on composite behavior. The interface has potential to influence dielectric properties, in particular the leakage and breakdown resistance. The composite films synthesized from the modified filler …

Site-Specific Inter-Strand Cross-Links Of Dna Duplexes, Miao Ye, Johan Guillame, Yu Liu, Ruojie Sha, Risheng Wang, Nadrian C. Seeman, James W. Canary

Chemistry Faculty Research & Creative Works

We report the development of technology that allows inter-strand coupling across various positions within one turn of DNA. Four 2'-modified nucleotides were synthesized as protected phosphoramidites and incorporated into DNA oligonucleotides. The modified nucleotides contain either 5-atom or 16-atom linker components, with either amine or carboxylic acid functional groups at their termini, forming 10 or 32 atom (11 or 33 bond) linkages. Chemical coupling of the amine and carboxylate groups in designed strands resulted in the formation of an amide bond. Coupling efficiency as a function of trajectory distance between the individual linker components was examined. For those nucleotides capable …

Link Between Cancer And Alzheimer Disease Via Oxidative Stress Induced By Nitric Oxide-Dependent Mitochondrial Dna Overproliferation And Deletion, Gjumrakch Aliev, Mark E. Obrenovich, Shams Tabrez, Nasimudeen R. Jabir, Prakash Reddy, Yi Li, Geoffrey Burnstock, Ramon Cacabelos, Mohammad Amjad Kamal

Chemistry Faculty Research & Creative Works

Nitric oxide- (NO-) dependent oxidative stress results in mitochondrial ultrastructural alterations and DNA damage in cases of Alzheimer disease (AD). However, little is known about these pathways in human cancers, especially during the development as well as the progression of primary brain tumors and metastatic colorectal cancer. One of the key features of tumors is the deficiency in tissue energy that accompanies mitochondrial lesions and formation of the hypoxic smaller sized mitochondria with ultrastructural abnormalities. We speculate that mitochondrial involvement may play a significant role in the etiopathogenesis of cancer. Recent studies also demonstrate a potential link between AD and …

Sector Expansion And Elliptical Modeling Of Blue-Gray Ovoids For Basal Cell Carcinoma Discrimination In Dermoscopy Images, Pelin Guvenc, Robert W. Leander, Serkan Kefel, William V. Stoecker, Ryan K. Rader, Kristen A. Hinton, Sherea Monica Stricklin, Harold S. Rabinovitz, Margaret C. Oliviero, Randy Hays Moss

Chemistry Faculty Research & Creative Works

Background: Blue-gray ovoids (B-GOs), a critical dermoscopic structure for basal cell carcinoma (BCC), offer an opportunity for automatic detection of BCC. Due to variation in size and color, B-GOs can be easily mistaken for similar structures in benign lesions. Analysis of these structures could afford accurate characterization and automatic recognition of B-GOs, furthering the goal of automatic BCC detection. This study utilizes a novel segmentation method to discriminate B-GOs from their benign mimics.

Methods: Contact dermoscopy images of 68 confirmed BCCs with B-GOs were obtained. Another set of 131 contact dermoscopic images of benign lesions possessing B-GO mimics provided a …

Surface Temperature Effects On The Dynamics Of N₂ Eley-Rideal Recombination On W(100), Ernesto Quintas-Sánchez, C. Crespos, P. Larrégaray, J. C. Rayez, L. Martin-Gondre, J. Rubayo-Soneira

Chemistry Faculty Research & Creative Works

Quasiclassical trajectories simulations are performed to study the influence of surface temperature on the dynamics of a N atom colliding a N-preadsorbed W(100) surface under normal incidence. A generalized Langevin surface oscillator scheme is used to allow energy transfer between the nitrogen atoms and the surface. The influence of the surface temperature on the N₂ formed molecules via Eley-Rideal recombination is analyzed at T = 300, 800, and 1500 K. Ro-vibrational distributions of the N₂ molecules are only slightly affected by the presence of the thermal bath whereas kinetic energy is rather strongly decreased when going from a …

In Vivo Ultrasonic Detection Of Polyurea Crosslinked Silica Aerogel Implants, Firouzeh Sabri, Merry E. Sebelik, Ryan K. Meacham, John Dudley Boughter, Mitchell J. Challis, Nicholas Leventis

Chemistry Faculty Research & Creative Works

Background:Polyurea crosslinked silica aerogels are highly porous, lightweight, and mechanically strong materials with great potential for in vivo applications. Recent in vivo and in vitro studies have demonstrated the biocompatibility of this type of aerogel. the highly porous nature of aerogels allows for exceptional thermal, electric, and acoustic insulating capabilities that can be taken advantage of for non-invasive external imaging techniques. Sound-based detection of implants is a low cost, non-invasive, portable, and rapid technique that is routinely used and readily available in major clinics and hospitals.Methodology:In this study the first in vivo ultrasound response of polyurea crosslinked silica aerogel implants …

Luminescent Laf₃:Ce-Doped Organically Modified Nanoporous Silica Xerogels, Mingzhen Yao, Ryan Hall, Wei Chen, Dhairyashil Mohite, Nicholas Leventis, N. Lu, J. Wang, M. J. Kim, H. Luo, Hongbing Lu

Chemistry Faculty Research & Creative Works

Organically modified silica compounds (ORMOSILs) were synthesized by a sol-gel method from amine-functionalized 3-aminopropyl triethoxylsilane and tetramethylorthosilicate and were doped in situ with LaF₃:Ce nanoparticles, which in turn were prepared either in water or in ethanol. Doped ORMOSILs display strong photoluminescence either by UV or X-ray excitation and maintain good transparency up to a loading level of 15.66% w/w. The TEM observations demonstrate that ORMOSILs remain nanoporous with pore diameters in the 5-10 nm range. LaF₃:Ce nanoparticles doped into the ORMOSILs are rod-like, 5 nm in diameter and 10-15 nm in length. Compression testing indicates that …

Intercalation And Delamination Of Layered Carbides And Carbonitrides, Olha Mashtalir, Michael Naguib, Vadym Mochalin, Yohan Dall'agnese, Min Heon, Michel W. Barsoum, Yury G. Gogotsi

Chemistry Faculty Research & Creative Works

Intercalation and delamination of two-dimensional solids in many cases is a requisite step for exploiting their unique properties. Herein we report on the intercalation of two-dimensional Ti₃C₂, Ti₃ CN and TiNbC - so called MXenes. Intercalation of hydrazine, and its co-intercalation with N,N-dimethylformamide, resulted in increases of the c-lattice parameters of surface functionalized f-Ti₃C₂, from 19.5 to 25.48 and 26.8 Å, respectively. Urea is also intercalated into f-Ti₃C₂. Molecular dynamics simulations suggest that a hydrazine monolayer intercalates between f-Ti₃C₂ layers. Hydrazine is also intercalated …

Fundamental Properties Of Colloidal Unimolecular Polymer Particles, Minghang Chen

Doctoral Dissertations

"Colloidal Unimolecular Polymer (CUP) particles are a new genre of material formed by self-assembly into spheroidal particles due to the effect of hydrophilic/hydrophobic interactions of the polymer with a change in the solvent. The particle sizes were characterized by means of Dynamic Light Scattering with corrected viscosities instead of water's viscosity. The distribution of particle size agreed well with the distribution of molecular weight proving that the polymer had undergone unimolecular collapse. The rheology study shows the presence of surface water and its significant effect on the rheology. The primary and secondary electroviscous effects were also found to play roles …

Part I: Increased Leaching Of Arsenic, Selenium, Molybdenum, And Vanadium From High Calcium Coal Ash Containing Trona Reaction Products. Part Ii: Using Agricultural Byproduct Rice Hull As Biosorbent To Remove And Recover Metal Ions In Water, Yongbo Dan

Masters Theses

"Part I. The trona is being injected to control SO_x emission from coal-fired power plants. The results showed that trona ash leached significantly more As, Se, Mo, and V than the control fly ash did, especially under the natural pH condition. In addition, trona ash had a significantly greater soluble fraction than the control ash. Further investigation indicated that greater amounts of the studied anionic elements in the trona ash were associated with the soluble, trona reaction products. Moreover, the insoluble fraction of the trona ash lost its capability to adsorb these elements under the natural pH condition. The …

Comparative Evaluation Of N-Acetylcysteine And N-Acetylcysteine Amide In Acetaminophen-Induced Oxidative Stress, Ahdab Naeem Khayyat

Masters Theses

"Acetaminophen (APAP) is the most widely used pharmaceutical analgesic-antipyretic agent in the world, but its toxicity is a common cause of drug-induced hepatotoxicity. With APAP toxicity, cellular glutathione (GSH) is depleted. This results in the availability of N-acetyl-p-benzoquinone imine (NAPQI), is a toxic metabolite of APAP that binds to cellular macromolecules, which leads to cell necrosis. N-acetyl cysteine (NAC), a GSH precursor, is the only approved antidote for an acetaminophen overdose. It is a negatively charged molecule that diminishes its penetration into the cells, thereby requiring fairly high doses that increase the severity of side effects. In addition, oral and …

Role Of Nicotine In Oxidative Stress, Rakesh Kacham

Masters Theses

"Nicotine, a major alkaloid, is present in tobacco products as well as in smaller amounts in potatoes, tomatoes, and eggplants. Although it is the addictive compound in cigarettes, nicotine is believed to play a protective role in neurodegenerative disorders such as Parkinson's disease. Researchers have found that the short-term administration of nicotine may help improve the memory process by reducing oxidative stress in the brain. Our studies have shown that, by blocking Fenton's reaction, nicotine is able to inhibit free radical generation, so this research has focused on the antioxidant properties of nicotine. The cell lines of the alveoli, blood …

Creating New Superconducting & Semiconducting Nanomaterials And Investingating The Effect Of Reduced Dimensionality On Their Properties, Sukhada Mishra

Doctoral Dissertations

"The field of nanomaterials has continued to attract researchers to understand the fundamentals and to investigate potential applications in the fields of semiconductor physics, microfabrication, nanomedicine, surface sciences etc. One of the most critical aspects of the nanomaterials research is to establish synthetic protocols, which can address the underlying product requirements of reproducibility, homogenous morphology and controlled elemental composition. We have focused our research in exploring synthetic routes for the synthesis of superconducting and semiconducting nanomaterials and analyze their structure--property relationship through detailed characterizations. The first part of dissertation is focused on the synthesis of superconducting FeSe nanostructures using catalyst …

Isocyanate-Derived Organic Aerogels: Polyurethanes, Polyureas, Polyamides And Polyimides, Chakkaravarthy Chidambareswarapattar

Doctoral Dissertations

"Aerogels are 3D assemblies of nanoparticles with high open porosity and high surface area, and are pursued for their low density, low thermal conductivity, low dielectric constant and high acoustic attenuation. The foundation for those exceptional properties is their complex hierarchical solid framework (agglomerates of porous, fractal secondary nanoparticles). On the down side, however, aerogels are also fragile materials. The mechanical strength of silica aerogels has been improved by crosslinking the framework with organic polymers. The crosslinking polymer has been assumed to form a conformal coating on the surface of the skeletal framework bridging covalently the elementary building blocks. However, …

Polybenzoxazine Aerogels: Synthesis, Characterization, Conversion To Porous Carbons, And Energetic Composites, Shruti Mahadik-Khanolkar

Doctoral Dissertations

"Aerogels are nanoporous, low-density bulk objects, consisting of three-dimensional assemblies of nanoparticle. Structured similarly, polymeric aerogels are emerging as a mechanically strong alternative to traditional silica aerogels, which are fragile. Amongst polymeric aerogels, those based on polybenzoxazine (PBO - a type of phenolic resin), are extremely robust and comprise an economic alternative to resorcinol-formaldehyde aerogels, also a class of phenolic resins, as the main source of carbon aerogels. The drawback of the PBO chemistry has been the long (days) processing time at high-temperatures (>130 ºC). Herewith, we have developed an energy- and time-efficient process to PBO aerogels by inducing …

Effects Of Heterogeneity In Small Π-Type Dimers: Homogeneous And Mixed Dimers Of Diacetylene And Cyanogen, Kari L. Copeland, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

The homo- and heterogeneous dimers of diacetylene (H-C≡C-C≡C-H) and cyanogen (N≡C-C≡N) were studied using ab initio electronic structure computations to probe the effects of heterogeneity on noncovalent interactions between systems with delocalized π electron networks. Full geometry optimizations and harmonic vibrational frequencies were performed using the robust coupled-cluster with single and double and perturbative triple excitations (CCSD(T)) method with the triple-ζ plus 2 sets of polarization functions TZ2P(f,d)++ basis set. Seven basic configurations were examined for each dimer (cross, stacked, parallel-slipped, parallel-tipped, linear, T-shaped and Y-shaped), but only four stationary points were identified on the potential energy surfaces (PESs) of …

Identification Of The Nad(P)H Binding Site Of Eukaryotic Udp-Galactopyranose Mutase, Richa Dhatwalia, Harkewal Singh, Luis M. Solano, Michelle Oppenheimer, Reeder M. Robinson, Jacob F. Ellerbrock, Pablo Sobrado, John J. Tanner

Chemistry Faculty Research & Creative Works

UDP-galactopyranose mutase (UGM) plays an essential role in galactofuranose biosynthesis in microorganisms by catalyzing the conversion of UDP-galactopyranose to UDP-galactofuranose. The enzyme has gained attention recently as a promising target for the design of new antifungal, antitrypanosomal, and antileishmanial agents. Here we report the first crystal structure of UGM complexed with its redox partner NAD(P)H. Kinetic protein crystallography was used to obtain structures of oxidized Aspergillus fumigatus UGM (AfUGM) complexed with NADPH and NADH, as well as reduced AfUGM after dissociation of NADP+. NAD(P)H binds with the nicotinamide near the FAD isoalloxazine and the ADP moiety extending toward the mobile …

Structural Insight Into The Mechanism Of Oxygen Activation And Substrate Selectivity Of Flavin-Dependent N-Hydroxylating Monooxygenases, Stefano Franceschini, Michael Fedkenheuer, Nancy J. Vogelaar, Howard H. Robinson, Pablo Sobrado, Andrea Mattevi

Chemistry Faculty Research & Creative Works

SidA from the human pathogen Aspergillus fumigatus catalyzes the generation of N5-hydroxyornithine in the biosynthesis of siderophores, a reaction essential for virulence. The crystal structures of SidA in complex with ornithine and lysine reveal the geometry of the interactions among flavin, NADP+, and the substrate amine group that underlie the hydroxylation reaction. The structural elucidation of the enzyme in complex with arginine provides insight into the role of electrostatics and hydrogen bonding in the mechanism of oxygen activation in this family of enzymes. © 2012 American Chemical Society.

Method And Apparatus For Jet-Assisted Drilling Or Cutting, David A. Summers, Klaus Woelk, Kenneth Doyle Oglesby, Greg Galecki

Mining Engineering Faculty Research & Creative Works

An abrasive cutting or drilling system, apparatus and method, which includes an upstream supercritical fluid and/or liquid carrier fluid, abrasive particles, a nozzle and a gaseous or low-density supercritical fluid exhaust abrasive stream. The nozzle includes a throat section and, optionally, a converging inlet section, a divergent discharge section, and a feed section.

Spectroscopy And Dynamics Of The Predissociated, Quasi-Linear S₂ State Of Chlorocarbene, Chong Tao, Craig A. Richmond, Calvin Mukarakate, Scott H. Kable, George B. Bacskay, Eric C. Brown, Richard Dawes, Phalgun Lolur, Scott A. Reid

Chemistry Faculty Research & Creative Works

In this work, we report on the spectroscopy and dynamics of the quasi-linear S₂ state of chlorocarbene, CHCl, and its deuterated isotopologue using optical-optical double resonance (OODR) spectroscopy through selected rovibronic levels of the S₁ state. This study, which represents the first observation of the S₂ state in CHCl, builds upon our recent examination of the corresponding state in CHF, where pronounced mode specificity was observed in the dynamics, with predissociation rates larger for levels containing bending excitation. In the present work, a total of 14 S₂ state vibrational levels with angular momentum 1 were observed …

Dynamical Reaction Pathways In Eley-Rideal Recombination Of Nitrogen From W(100), Ernesto Quintas-Sánchez, P. Larrégaray, C. Crespos, L. Martin-Gondre, J. Rubayo-Soneira, J. C. Rayez

Chemistry Faculty Research & Creative Works

The scattering of atomic nitrogen over a N-pre-adsorbed W(100) surface is theoretically described in the case of normal incidence off a single adsorbate. Dynamical reaction mechanisms, in particular Eley-Rideal (ER) abstraction, are scrutinized in the 0.1-3.0 eV collision energy range and the influence of temperature on reactivity is considered between 300 and 1500 K. Dynamics simulations suggest that, though non-activated reaction pathways exist, the abstraction process exhibits a significant collision energy threshold (0.5 eV). Such a feature, which has not been reported so far in the literature, is the consequence of a repulsive interaction between the impinging and the pre-adsorbed …

Crystal Structures Of Trypanosoma Cruzi Udp-Galactopyranose Mutase Implicate Flexibility Of The Histidine Loop In Enzyme Activation, Richa Dhatwalia, Harkewal Singh, Michelle Oppenheimer, Pablo Sobrado, John J. Tanner

Chemistry Faculty Research & Creative Works

Chagas disease is a neglected tropical disease caused by the protozoan parasite Trypanosoma cruzi. Here we report crystal structures of the galactofuranose biosynthetic enzyme UDP-galactopyranose mutase (UGM) from T. cruzi, which are the first structures of this enzyme from a protozoan parasite. UGM is an attractive target for drug design because galactofuranose is absent in humans but is an essential component of key glycoproteins and glycolipids in trypanosomatids. Analysis of the enzyme-UDP noncovalent interactions and sequence alignments suggests that substrate recognition is exquisitely conserved among eukaryotic UGMs and distinct from that of bacterial UGMs. This observation has implications for inhibitor …

Templated Synthesis Of Nylon Nucleic Acids And Characterization By Nuclease Digestion, Yu Liu, Risheng Wang, Liang Ding, Roujie Sha, Nadrian C. Seeman, James W. Canary

Chemistry Faculty Research & Creative Works

Nylon nucleic acids containing oligouridine nucleotides with pendent polyamide linkers and flanked by unmodified heteronucleotide sequences were prepared by DNA templated synthesis. Templation was more efficient than the single-stranded synthesis; coupling step yields were as high as 99.2%, with up to 7 amide linkages formed in the synthesis of a molecule containing 8 modified nucleotides. Controlled digestion by calf spleen phosphodiesterase enabled the mapping of modified nucleotides in the sequences. a combination of complete degradation of nylon nucleic acids by snake venom phosphodiesterase and dephosphorylation of the resulting nucleotide fragments by bacterial alkaline phosphatase, followed by LCMS analysis, clarified the …

A Fluorescence Polarization Binding Assay To Identify Inhibitors Of Flavin-Dependent Monooxygenases, Jun Qi, Karina Kizjakina, Reeder Robinson, Karishma Tolani, Pablo Sobrado

Chemistry Faculty Research & Creative Works

N-Hydroxylating monooxygenases (NMOs) are essential for pathogenesis in fungi and bacteria. NMOs catalyze the hydroxylation of sine and ornithine in the biosynthesis of hydroxamate-containing siderophores. Inhibition of kynurenine monooxygenase (KMO), which catalyzes the conversion of kynurenine to 3-hydroxykynurenine, alleviates neurodegenerative disorders such as Huntington's and Alzheimer's diseases and brain infections caused by the parasite Trypanosoma brucei. These enzymes are examples of flavin-dependent monooxygenases, which are validated drug targets. Here, we describe the development and optimization of a fluorescence polarization assay to identify potential inhibitors of flavin-dependent monooxygenases. Fluorescently labeled ADP molecules were synthesized and tested. An ADP-TAMRA chromophore bound to …

Hydrocarbon/Water Interactions: Encouraging Energetics And Structures From Dft But Disconcerting Discrepancies For Hessian Indices, Kari L. Copeland, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

In this work, ab initio electronic structure computations have been used to systematically examine the structures and energetics of nine small hydrocarbon molecules interacting with water. Full geometry optimizations and harmonic vibrational frequency calculations were performed on 30 unique dimer configurations with the MP2 method and a triple-ζ correlation consistent basis set (cc-pVTZ for H and aug-cc-pVTZ for C and O, denoted haTZ). Three different estimates of the CCSD(T) complete basis set (CBS) limit interaction energies were determined for all 30 MP2 optimized hydrocarbon/water structures, and they never deviate from their mean by more than 0.07 kcal mol -1. MP2 …