Search Results - "SimÕes, Jose A. Martinho"

The Thermochemistry of Cubane 50 Years after Its Synthesis: A High-Level Theoretical Study of Cubane and Its Derivatives by Agapito, Filipe, Santos, Rui C, Borges dos Santos, Rui M, Martinho Simões, José A

“…The gas-phase enthalpy of formation of cubane (603.4 ± 4 kJ mol–1) was calculated using an explicitly correlated composite method (W1-F12). The result obtained…”
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Energetics of Nonbonded Ortho Interactions in Alkylbenzenes by Agapito, Filipe, Santos, Rui C., Martinho Simões, José A.

“…The gas-phase enthalpies of formation for a set of ortho-substituted alkylbenzenes were obtained from CCSD(T*)-F12 and W1-F12 calculations. Most values are in…”
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Energetic Differences between the Five- and Six-Membered Ring Hydrocarbons: Strain Energies in the Parent and Radical Molecules by Agapito, Filipe, Nunes, Paulo M, Costa Cabral, Benedito J, Borges dos Santos, Rui M, Martinho Simões, José A

“…The C−H bond dissociation enthalpies (BDEs) for the five- and six-membered ring alkanes, alkenes, and dienes were investigated and discussed in terms of…”
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Energetics of the Allyl Group by Agapito, Filipe, Nunes, Paulo M, Costa Cabral, Benedito J, Borges dos Santos, Rui M, Martinho Simões, José A

“…Aiming to improve our understanding of the stability of radicals containing the allylic moiety, carbon−hydrogen bond dissociation enthalpies (BDEs) in propene,…”
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Energetics of tert-Butoxyl Addition Reaction to Norbornadiene: A Method for Estimating the π-Bond Strength of a Carbon−Carbon Double Bond by Nunes, Paulo M, Estácio, Sílvia G, Lopes, Gustavo T, Agapito, Filipe, Santos, Rui C, Costa Cabral, Benedito J, Borges dos Santos, Rui M, Martinho Simões, José A

“…The energetics of tert-butoxyl radical addition reaction to norbornadiene was investigated by time-resolved photoacoustic calorimetry (TR-PAC). The result,…”
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Energetics of Intramolecular Hydrogen Bonding in Di-substituted Benzenes by the ortho−para Method by Estácio, Sílvia G, Cabral do Couto, P, Costa Cabral, Benedito J, Minas da Piedade, Manuel E, Martinho Simões, José A

“…The energetics of intramolecular hydrogen bonds (H-bonds) is a subject of fundamental importance in chemistry and biochemistry. In contrast with intermolecular…”
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Antioxidant Activity of a Catechol Derived from Abietic Acid by Justino, Gonçalo C, Correia, Catarina F, Mira, Lurdes, Borges dos Santos, Rui M, Martinho Simões, José A, Silva, Ana M, Santos, Célia, Gigante, Bárbara

“…The demand for novel effective antioxidant-based drugs has led to the synthesis and evaluation of the antioxidant potential in several molecules derived from…”
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C−H Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study by Nunes, Paulo M, Estácio, Sílvia G, Lopes, Gustavo T, Costa Cabral, Benedito J, Borges dos Santos, Rui M, Martinho Simões, José A

“…Gas-phase C−H bond dissociation enthalpies (BDEs) in norbornane were determined by quantum chemistry calculations and the C2−H BDE was experimentally obtained…”
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Bond-dissociation enthalpies in the gas phase and in organic solvents: Making ends meet by Borges dos Santos, Rui M., Costa Cabral, Benedito J., Martinho Simões, José A.

“…Solvent effects are responsible for the difference between gas- and solution-phase bond-dissociation enthalpies (BDEs), and are thus crucial for understanding…”
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Enthalpy of Formation of the Cyclopentadienyl Radical:  Photoacoustic Calorimetry and ab Initio Studies by Nunes, Paulo M, Agapito, Filipe, Costa Cabral, Benedito J, Borges dos Santos, Rui M, Martinho Simões, José A

“…The gas-phase C−H bond dissociation enthalpy (BDE) in 1,3-cyclopentadiene has been determined by time-resolved photoacoustic calorimetry (TR-PAC) as 358 ± 7 kJ…”
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Benchmark thermodynamic properties of methylanisoles: Experimental and theoretical study by Emel’yanenko, Vladimir N., Zaitseva, Ksenia V., Agapito, Filipe, Martinho Simões, José A., Verevkin, Sergey P.

“…•Thermochemistry of 2-, 3-, and 4-methylanisoles was studied.•Liquid state enthalpies of formation were measured by calorimetry.•Vaporisation enthalpies were…”
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Substituent effects on the O-H bond dissociation enthalpies in phenolic compounds: agreements and controversies by Bizarro, Magda M., Costa Cabral, Benedito J., Borges dos Santos, Rui M., Martinho Simoes, Jose A.

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Enthalpies of formation of dihydroxybenzenes revisited: Combining experimental and high-level ab initio data by Gonçalves, Elsa M., Agapito, Filipe, Almeida, Tânia S., Martinho Simões, José A.

“…[Display omitted] •Thermochemistry of hydroxyphenols probed by experimental and theoretical methods.•A new paradigm for obtaining enthalpies of formation of…”
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Determination of Gas-Phase Acidities of Dimethylphenols: Combined Experimental and Theoretical Study by Madeira, Paulo J. Amorim, Costa, Paulo Jorge, Fernandez, Maria Tereza, Simões, José A. Martinho, Leal, João Paulo

“…The gas-phase acidities of the six dimethylphenol isomers were determined experimentally, by using the kinetic method, and theoretically, through quantum…”
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Energetics of H-atom addition to naphthalene: A thermochemical cycle from tetralin to naphthalene by Santos, Rui C., Agapito, Filipe, Gonçalves, Elsa M., Martinho Simões, José A., Borges dos Santos, Rui M.

“…[Display omitted] ► We report a detailed and consistent picture of the energetics of molecules related to hydrogen-atom addition to naphthalene. ► We provide…”
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Estimation of enthalpies of formation of organometallic compounds from their molecular structures by Jover, Jesús, Bosque, Ramón, Martinho Simões, José A., Sales, Joaquim

“…The QSPR approach allows to derive a model containing nine descriptors, that are easily calculated from the molecular structure, capable to estimate the…”
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Thermodynamically sick molecules: searching for defective experimental enthalpies of formation values using empirical and quantum chemistry methods by Santos, Rui C., Almeida, Tânia S., Agapito, Filipe, Borges dos Santos, Rui M., Martinho Simões, José A.

“…A revised parameterization of the extended Laidler bond additivity method and quantum chemistry calculations were independently used to assess the standard…”
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Energetics of Hydroxybenzoic Acids and of the Corresponding Carboxyphenoxyl Radicals. Intramolecular Hydrogen Bonding in 2-Hydroxybenzoic Acid by Pinto, Susana S, Diogo, Hermínio P, Guedes, Rita C, Costa Cabral, Benedito J, Minas da Piedade, Manuel E, Martinho Simões, José A

“…The energetics of the phenolic O−H bond in the three hydroxybenzoic acid isomers and of the intramolecular hydrogen O−H- - -O−C bond in 2-hydroxybenzoic acid,…”
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Additivity methods for prediction of thermochemical properties. The Laidler method revisited. 2. Hydrocarbons including substituted cyclic compounds by Santos, Rui C., Leal, João P., Martinho Simões, José A.

“…A revised parameterization of the extended Laidler method for predicting standard molar enthalpies of atomization and standard molar enthalpies of formation at…”
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S−H Bond Dissociation Enthalpies in Thiophenols:  A Time-Resolved Photoacoustic Calorimetry and Quantum Chemistry Study by Borges dos Santos, Rui M, Muralha, Vânia S. F, Correia, Catarina F, Guedes, Rita C, Costa Cabral, Benedito J, Martinho Simões, José A

“…Time-resolved photoacoustic calorimetry (TR-PAC) and quantum chemistry calculations were used to investigate the energetics of sulfur−hydrogen bonds in…”
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