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4. Computational studies of cis– and trans–isomer preferences of low-spin d6 [M(DABF)2A2]+ and [M(CO)4A2]+ complexes (M = Co, Rh, Ir; A = anionic ligand): spectator ligand π-backbonding and DFT exchange

Author

Bacchi, Samantha M., Waters, Cara M., Agunoye Jones, Oreoluwa A., Becker, Greg, Bryan, Alexander P., Easter, Tyler D., Evans, Mykayla G., Farace, Jessica M., Johnson, Kristopher D., Kasse, Julian M, LaCasse, Zane R., Aguillon Perea, Nancy M., LaMontagne, Abraham J., Miller, Ryan M., Mundorf, Kenneth W., Pappas, Fotis G., Pappas, Konstantinos G., Pho, Victoria L., Potocki, Christopher T., Polz, Megan A., Quintana, Rafael, Rodriguez, Edwin A., Rogman, Tyler R., Schindlbeck, Stacy J., Slagle, Justin A., Tariq, Sumrah, Valadez, Eulalio, Viereckl, Rudolf J., Vincent, Thomas R., Weiner, Elisa S., Westfall, Jennivee A., Wood, Nicholas M., Ylo, Isabelle T., Pixler, Alexander, Hoerchler, Katarzyna B., DeLio, Ashley M., and Gilbert, Thomas M.

Published
2021
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13. Ni-Catalyzed Larock Indenone Annulation with Aliphatic- and Silyl-Substituted Alkynes Supported by Mechanistic Analysis

Author

Hynds, Hannah M., primary, Lemons, Holli E., additional, Willis, Jasmine D., additional, Bell, MarKayla J., additional, Bottcher, Sydney E., additional, Dye, Mei Lin N., additional, Echols, Emily T., additional, Garner, Edward L., additional, Hutchinson, Lauren E., additional, Phillips, Caleb M., additional, Stephens, Claudia P., additional, Gilbert, Thomas M., additional, and Wilger, Dale J., additional

Published
2022
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18. ARCTIC GENETICS: The genetic prehistory of the New World Arctic

Author

Raghavan, Maanasa, DeGiorgio, Michael, Albrechtsen, Anders, Moltke, Ida, Skoglund, Pontus, Korneliussen, Thorfinn S., Grønnow, Bjarne, Appelt, Martin, Gulløv, Hans Christian, Friesen, Max T., Fitzhugh, William, Malmström, Helena, Rasmussen, Simon, Olsen, Jesper, Melchior, Linea, Fuller, Benjamin T., Fahrni, Simon M., Stafford, Thomas, Jr., Grimes, Vaughan, Renouf, Priscilla M. A., Cybulski, Jerome, Lynnerup, Niels, Lahr, Marta Mirazon, Britton, Kate, Knecht, Rick, Arneborg, Jette, Metspalu, Mait, Cornejo, Omar E., Malaspinas, Anna-Sapfo, Wang, Yong, Rasmussen, Morten, Raghavan, Vibha, Hansen, Thomas V. O., Khusnutdinova, Elza, Pierre, Tracey, Dneprovsky, Kirill, Andreasen, Claus, Lange, Hans, Hayes, Geoffrey M., Coltrain, Joan, Spitsyn, Victor A., Götherström, Anders, Orlando, Ludovic, Kivisild, Toomas, Villems, Richard, Crawford, Michael H., Nielsen, Finn C., Dissing, Jørgen, Heinemeier, Jan, Meldgaard, Morten, Bustamante, Carlos, OʼRourke, Dennis H., Jakobsson, Mattias, Gilbert, Thomas M. P., Nielsen, Rasmus, and Willerslev, Eske

Published
2014
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21. Progressive systematic underestimation of reaction energies by the B3LYP model as the number of C-C bonds increases: Why organic chemists should use multiple DFT models for calculations involving polycarbon hydrocarbons

Author

Check, Catherine E. and Gilbert, Thomas M.

Subjects
Hydrocarbons -- Chemical properties, Alkanes -- Chemical properties, Density functionals -- Usage, Ethanes -- Chemical properties, Biological sciences, Chemistry
Abstract

Density functional theory (DFT) energy studies of three types of hydrocarbon reactions involving C-C bond dissociation energies of alkanes based on the ethane template, the insertion of triplet methylene into C-C bonds to form higher alkanes and [2+2] cyclizations of substituted alkenes is described. It is recommended that energetic calculations should be performed that many DFT approaches and the results must be viewed as computational 'error bars' by analogy to experimental value determination.

Published
2005

22. The bond dissociation energies of S[O.sub.3]--[X.sup.-] (X = F, Cl, Br, and I) (1)

Author

Hao, Changtong, Gilbert, Thomas M., and Sunderlin, Lee S.

Subjects
Sulfur compounds -- Thermal properties, Chlorine compounds -- Thermal properties, Chemistry, Thermal properties
Abstract

The gas-phase strengths of the S[O.sub.3]-[X.sup.-] bonds (X = Cl, Br, and I) have been determined to be 222 ± 13, 179 ± 11, and 161 ± 9 kJ/mol, respectively, by measuring thresholds for collision-induced dissociation in a flowing afterglow-tandem mass spectrometer. An upper limit of D(S[O.sub.3]-[F.sup.-]) [less than or /mol was also determined. The periodic trends in the halide affinities of S[O.sub.3] closely parallel those for S[O.sub.2] and other Lewis acids. Bond strengths computed using the B3LYP, MP2, QCISD(T), and other models with several basis sets are generally lower than experiment. Key words: bond dissociation energies, computational chemistry, Lewis acids, superacids, halide affinities. Utilisant un spectrometre de masse en tandem a ecoulement postluminescence, on a mesure les seuils de dissociation induite par une collision et on en deduit que les forces, en phase gazeuse, des liaisons S[O.sub.3]-[X.sup.-] (X = Cl, Br et I) sont respectivement de 222 ± 13, 179 ± 11 et 161 ± 9 kJ/mol. On a aussi determine que la limite superieure de D(S[O.sub.3]-[F.sup.-]) est ≤ 488 ± 19 kJ/mol. Les tendances periodiques dans les affinites des halogenures pour le S[O.sub.3] sont paralleles a celles pour le S[O.sub.2] et pour d'autres acides de Lewis. Les forces des liaisons calculdes par les methodes B3LYP, MP2, QCISD(T) et d'autres modeles en utilisant plusieurs ensembles de bases sont generalement inferieures aux valeurs experimentales. Mots cles: energies de dissociation de liaison, calculs theoriques, acides de Lewis, superacides, affinites pour les halogenures. [Traduit par la Redaction], Introduction The thermodynamic properties of halosulfuric acids (HXS[O.sub.3], X = F, Cl, Br, and I) in solution have been studied in detail and are well-known (1-3). The halosulfuric acids can [...]

Published
2005

24. Tests of the MP2 model and various DFT models in predicting the structures and B-N bond dissociation energies of amine-boranes (X3C)(sub m)H(sub 3-m)B-N(CH3)(sub n)H(sub 3-n) (X=H, F;m=0-3; n=0-3): Poor performance of the B3LYP approach for dative B-N bonds

Author

Gilbert, Thomas M.

Subjects
Amines -- Research, Chemistry, Physical and theoretical -- Research, Dissociation -- Research, Borane -- Research, Chemicals, plastics and rubber industries
Abstract

The disparities between predictions by different models maintained for the series of amine-boranes (X3C)(sub m)H(sub 3-m)B-N(CH3)(sub n)H(sub 3-n) (X=H, F;m=0-3; n=0-3) is presented. The findings indicate that the B3LYP model performs poorly in predicting the structure and B-N bond dissociation energies of such species.

Published
2004

26. Recalibrating Equus evolution using the genome sequence of an early Middle Pleistocene horse

Author

Orlando, Ludovic, Ginolhac, Aurélien, Zhang, Guojie, Froese, Duane, Albrechtsen, Anders, Stiller, Mathias, Schubert, Mikkel, Cappellini, Enrico, Petersen, Bent, Moltke, Ida, Johnson, Philip L. F., Fumagalli, Matteo, Vilstrup, Julia T., Raghavan, Maanasa, Korneliussen, Thorfinn, Malaspinas, Anna-Sapfo, Vogt, Josef, Szklarczyk, Damian, Kelstrup, Christian D., Vinther, Jakob, Dolocan, Andrei, Stenderup, Jesper, Velazquez, Amhed M. V., Cahill, James, Rasmussen, Morten, Wang, Xiaoli, Min, Jiumeng, Zazula, Grant D., Seguin-Orlando, Andaine, Mortensen, Cecilie, Magnussen, Kim, Thompson, John F., Weinstock, Jacobo, Gregersen, Kristian, Røed, Knut H., Eisenmann, Véra, Rubin, Carl J., Miller, Donald C., Antczak, Douglas F., Bertelsen, Mads F., Brunak, Søren, Al-Rasheid, Khaled A. S., Ryder, Oliver, Andersson, Leif, Mundy, John, Krogh, Anders, Gilbert, Thomas M. P., Kjær, Kurt, Sicheritz-Ponten, Thomas, Jensen, Lars Juhl, Olsen, Jesper V., Hofreiter, Michael, Nielsen, Rasmus, Shapiro, Beth, Wang, Jun, and Willerslev, Eske

Published
2013
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30. Small representative benchmarks for thermochemical calculations

Author

Lynch, Benjamin J., Trublar, Donald G., Kearley, Gordon J., Gilbert, Thomas M., and Sunderlin, Lee S.

Subjects
Atomization -- Observations, Chemicals, plastics and rubber industries
Abstract

A small set of atomization energies and a small set of barrier heights as benchmarks for comparing and developing theoretical methods was proposed in this study. The study reports that the costs of testing electronic structure, methods against the atomization energies and barrier heights in data base/3 were 3% and 4% of the running the large test set.

Published
2003

31. Photophysical of directly linked linear phorphyrin Arrays

Author

Kim, Dongho, Osuka, Atsuhrio, Allen, Roland E., Gilbert, Thomas M., and Sunderlin, Lee S.

Subjects
Chemistry, Physical and theoretical -- Research, Molecular structure -- Research, Porphyrins -- Structure, Porphyrins -- Spectra, Porphyrins -- Properties, Chemicals, plastics and rubber industries
Abstract

A variety of porphyrin arrays connected by diverse linkers has been enviasged and prepared for application in molecular photonics and electronics. The directly coupled porphyrin arrays without any linkers are linked are ideal.

Published
2003

32. Formation of positive and negative ions in CH (sub 3) NO (sub 2)

Author

Jiao, C.Q., DeJoseph, C.A.,Jr., Sunderlin, Lee S., Garscadden, A., and Gilbert, Thomas M.

Subjects
Fourier transform spectroscopy -- Usage, Nitro compounds -- Research, Ions -- Research, Chemicals, plastics and rubber industries
Abstract

An absolute dissociative ionization cross-section from threshold to 200 eV was measured in this study using Fourier transform mass spectrometry (FTMS). The kinetic energies of some selected positive ions was determined using the technique of trapping potential dependency study in FTMS experiments.

Published
2003

33. Characterization of two chloro-substituted m-benzyne isomers: effect of substitution on reaction efficiencies and products

Author

Price, Jason M., Kenttamaa, Hilkka I., Kearley, Gordon J., Gilbert, Thomas M., and Sunderlin, Lee S.

Subjects
Pyridinium compounds -- Structure, Pyridinium compounds -- Chemical properties, Pyridinium compounds -- Research, Chemical reactions -- Research, Isomerism -- Structure, Isomerism -- Chemical properties, Isomerism -- Research, Chemicals, plastics and rubber industries
Abstract

The studies were conducted to generate two chloro-substituted isomers of m-benzyne and the effect of the chloro-substituent on the reactivity and relative stability of the isomers was investigated. The results state that all of the N-phenylpyridinium m-benzyne ions reacted with tert-butye isocyanide to form a strained, cyclic allene that was 70 k cal/mol less stable than one of its hydrogen-shift isomers.

Published
2003

34. Intermolecular interactions in bithiophene as a model for polythiophene

Author

Eijck, Lambert van, Johnson, Mark R., Kearley, Gordon J., Gilbert, Thomas M., and Sunderlin, Lee S.

Subjects
Molecular structure -- Research, Polycrystalline semiconductors -- Research, Thiophene -- Atomic properties, Thiophene -- Research, Chemicals, plastics and rubber industries
Abstract

The intra-and intermolecular interactions in bithiophene were investigated through the measured and calculated virbational density of states for the polycrystalline material. A topological analysis of the calculated electron density provided a local inters pretation of intermolecular bonds that gives rise to the intermolecular interactions.

Published
2003

35. Hydrogen-bonding ability of a methyl group

Author

Knak Jensen, Svend J., Ting-Hua Tang, Csizmadia, Imre G., Gilbert, Thomas M., and Sunderlin, Lee S.

Subjects
Methyl groups -- Structure, Methyl groups -- Atomic properties, Hydrogen bonding -- Research, Chemicals, plastics and rubber industries
Abstract

The hydrogen bonds involving the methyl group were studied by topological analysis of the electron density derived from quantum mechanical geometry-optimized structures of selected molecules/ions. The results indicated that hydrogen-bond formation not only depends on the distance from the methyl group to the proton acceptor X but also on the angle CH.X.

Published
2003

36. Ab initio comparative study of the structure and properties of H (sub 2)-porphin and H (sub 2)-phthalocyanine. the electronic absorption spectra

Author

Cortina, H., Senent, M.L., Smeyers, Y.G., Gilbert, Thomas M., and Sunderlin, Lee S.

Subjects
Hydrogen -- Atomic properties, Molecular structure -- Research, Porphyrins -- Atomic properties, Porphyrins -- Structure, Chemicals, plastics and rubber industries
Abstract

The studies stated that the structure and properties of freebase porphin (PH (sub 2)) and phthalocyanine (PcH (sub 2) was compared using B3LYP/6-31G(d, p) (5D) and UHF/6-31G9d,p) (5D) calculations. The two molecules showed two isomers where the two central hydrogen atoms lie in trans and cis positions.

Published
2003

37. Effect of substituents on the strength of hypervalent phosphorus-halogen bonds

Author

Check, Catherine E., Lobring, Kim C., Keating, Pamela R., Gilbert, Thomas M., and Sunderlin, Lee S.

Subjects
Phosphorus compounds -- Atomic properties, Phosphorus compounds -- Research, Chemicals, plastics and rubber industries
Abstract

The report studied the strengths of the F (sub 2) C1P-C1 (super -), POC1 (sub 3)-C1 (super -), and PSC1 (sub 3)-C1 (super -) bonds were determined by measuring thresholds for collision-induced dissociation in a flowing afterglow-tandem mass spectrometer. The effects of rearrangement energies made periodic trends in the thermochemistry difficult to predict.

Published
2003

39. Addition of polarization and diffuse functions to the LANL2DZ basis set for P-block elements

Author

Check, Catherine E., Faust, Timothy O., Bailey, John M., Wright, Brian J., Gilbert, Thomas M., and Sunderlin, Lee S.

Subjects
Polarization (Electricity) -- Analysis, Chemical bonds -- Research, Electrons -- Atomic properties, Chemicals, plastics and rubber industries
Abstract

A study of the diffusion and polarization functions, which are optimized for the LANL2DZ basis, set for elements in groups 14-17 is presented. The results show that the addition of diffuse and polarization functions to the LANL2DZ basis set gives substantially improved results on calculations of electron affinities, vibrational frequencies, bond lengths, and bond energies and the resulting basis set is generally applicable to the P-block elements.

Published
2001

40. Species-specific responses of Late Quaternary megafauna to climate and humans

Author

Lorenzen, Eline D., Nogués-Bravo, David, Orlando, Ludovic, Weinstock, Jaco, Binladen, Jonas, Marske, Katharine A., Ugan, Andrew, Borregaard, Michael K., Gilbert, Thomas M. P., Nielsen, Rasmus, Ho, Simon Y. W., Goebel, Ted, Graf, Kelly E., Byers, David, Stenderup, Jesper T., Rasmussen, Morten, Campos, Paula F., Leonard, Jennifer A., Koepfli, Klaus-Peter, Froese, Duane, Zazula, Grant, Stafford, Thomas W., Aaris-Sørensen, Kim, Batra, Persaram, Haywood, Alan M., Singarayer, Joy S., Valdes, Paul J., Boeskorov, Gennady, Burns, James A., Davydov, Sergey P., Haile, James, Jenkins, Dennis L., Kosintsev, Pavel, Kuznetsova, Tatyana, Lai, Xulong, Martin, Larry D., McDonald, Gregory H., Mol, Dick, Meldgaard, Morten, Munch, Kasper, Stephan, Elisabeth, Sablin, Mikhail, Sommer, Robert S., Sipko, Taras, Scott, Eric, Suchard, Marc A., Tikhonov, Alexei, Willerslev, Rane, Wayne, Robert K., Cooper, Alan, Hofreiter, Michael, Sher, Andrei, Shapiro, Beth, Rahbek, Carsten, and Willerslev, Eske

Published
2011
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41. An Aboriginal Australian Genome Reveals Separate Human Dispersals into Asia

Author

Rasmussen, Morten, Guo, Xiaosen, Wang, Yong, Lohmueller, Kirk E., Rasmussen, Simon, Albrechtsen, Anders, Skotte, Line, Lindgreen, Stinus, Metspalu, Mait, Jombart, Thibaut, Kivisild, Toomas, Zhai, Weiwei, Eriksson, Anders, Manica, Andrea, Orlando, Ludovic, De La Vega, Francisco M., Tridico, Silvana, Metspalu, Ene, Nielsen, Kasper, Ávila-Arcos, Maria C., Moreno-Mayar, Victor J., Muller, Craig, Dortch, Joe, Gilbert, Thomas M. P., Lund, Ole, Wesolowska, Agata, Karmin, Monika, Weinert, Lucy A., Wang, Bo, Li, Jun, Tai, Shuaishuai, Xiao, Fei, Hanihara, Tsunehiko, Driem, George van, Jha, Aashish R., Ricaut, François-Xavier, de Knijff, Peter, Migliano, Andrea B, Romero, Irene Gallego, Kristiansen, Karsten, Lambert, David M., Brunak, Søren, Forster, Peter, Brinkmann, Bernd, Nehlich, Olaf, Bunce, Michael, Richards, Michael, Gupta, Ramneek, Bustamante, Carlos D., Krogh, Anders, Foley, Robert A., Lahr, Marta M., Balloux, Francois, Sicheritz-Pontén, Thomas, Villems, Richard, Nielsen, Rasmus, Wang, Jun, and Willerslev, Eske

Published
2011
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43. Ancient human genome sequence of an extinct Palaeo-Eskimo

Author

Rasmussen, Morten, Li, Yingrui, Lindgreen, Stinus, Pedersen, Jakob Skou, Albrechtsen, Anders, Moltke, Ida, Metspalu, Mait, Metspalu, Ene, Kivisild, Toomas, Gupta, Ramneek, Bertalan, Marcelo, Nielsen, Kasper, Gilbert, Thomas M. P., Wang, Yong, Raghavan, Maanasa, Campos, Paula F., Kamp, Hanne Munkholm, Wilson, Andrew S., Gledhill, Andrew, Tridico, Silvana, Bunce, Michael, Lorenzen, Eline D., Binladen, Jonas, Guo, Xiaosen, Zhao, Jing, Zhang, Xiuqing, Zhang, Hao, Li, Zhuo, Chen, Minfeng, Orlando, Ludovic, Kristiansen, Karsten, Bak, Mads, Tommerup, Niels, Bendixen, Christian, Pierre, Tracey L., Grønnow, Bjarne, Meldgaard, Morten, Andreasen, Claus, Fedorova, Sardana A., Osipova, Ludmila P., Higham, Thomas F. G., Ramsey, Christopher Bronk, Hansen, Thomas v. O., Nielsen, Finn C., Crawford, Michael H., Brunak, Søren, Sicheritz-Pontén, Thomas, Villems, Richard, Nielsen, Rasmus, Krogh, Anders, Wang, Jun, and Willerslev, Eske

Published
2010
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49. Synthesis and electronic properties of triply bonded hexakis(fluoroalkyl)dimolybdenum complexes. Structure of Mo2(OCMe CF3 2)6 and investigation of the nature of the frontier orbitals in triply bonded M2X6 compounds

Author

Gilbert, Thomas M., Landes, Arden M., and Rogers, Robin D.

Subjects
Molybdenum compounds -- Research, Molecular orbitals -- Research, Molecular structure -- Research, Chemistry
Abstract

The reaction of MoCl4(dme), where dme = 1, 2-dimethoxyethane, with dme resulted in the novel molybdenum chloride formulated as Mo2Cl6(dme)2. This compound proved to be an effective starting material for the metathetical syntheses of metal-metal triply bonded Mo2X6 complexes and the hexaalkyls Mo2(CH2MMe3)6, where M = C and Si. It was also the precursor of the hexaalkoxides Mo2(OCMe2CH2R), where R = H and Me, and the hexakis(fluoroalkoxide) dimers Mo2(OCMe sub 3-x CF3 x)6, where x = 1 and 2.

Published
1992

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