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Showing 1 to 12 of 31 entries
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Thermodynamic, Kinetic, Structural, and Computational Studies of the Ph.

Inorganic chemistry

Cai X, Majumdar S, Fortman GC, Koppaka A, Serafim L, Captain B, Temprado M, Hoff CD.
PMID: 27704803
Inorg Chem. 2016 Oct 17;55(20):10751-10766. doi: 10.1021/acs.inorgchem.6b01978. Epub 2016 Oct 05.

The kinetics of the reaction of Ph

Structural Substituent Effect in the Excitation Energy of a Chromophore: Quantitative Determination and Application to S-Nitrosothiols.

Journal of chemical theory and computation

Fernández-González MÁ, Marazzi M, López-Delgado A, Zapata F, García-Iriepa C, Rivero D, Castaño O, Temprado M, Frutos LM.
PMID: 26605736
J Chem Theory Comput. 2012 Sep 11;8(9):3293-302. doi: 10.1021/ct300597u. Epub 2012 Aug 29.

A methodology for the prediction of excitation energies for substituted chromophores on the basis of ground state structures has been developed. The formalism introduces the concept of "structural substituent excitation energy effect" for the rational prediction and quantification of...

Thermochemistry of 1,3-dithiacyclohexane 1-oxide (1,3-dithiane sulfoxide): calorimetric and computational study.

The Journal of organic chemistry

Roux MV, Temprado M, Jiménez P, Dávalos JZ, Notario R, Martín-Valcárcel G, Garrido L, Guzmán-Mejía R, Juaristi E.
PMID: 15287796
J Org Chem. 2004 Aug 06;69(16):5454-9. doi: 10.1021/jo049435l.

The enthalpies of combustion and sublimation of 1,3-dithiacyclohexane 1-oxide (1,3-dithiane sulfoxide, 2) were measured by a rotating-bomb combustion calorimeter and the Knudsen effusion technique, and the gas-phase enthalpy of formation was determined, DeltafH degrees m(g) = -98.0 +/- 1.9...

Calorimetric and computational study of 1,3- and 1,4-oxathiane sulfones.

The Journal of organic chemistry

Roux MV, Temprado M, Jiménez P, Notario R, Guzman-Mejía R, Juaristi E.
PMID: 17288369
J Org Chem. 2007 Feb 16;72(4):1143-7. doi: 10.1021/jo0618472.

The enthalpies of formation in the condensed and gas states, DeltafH degrees m(cd) and DeltafH degrees m(g), of 1,3- and 1,4-oxathiane sulfones were derived from their respective enthalpies of combustion in oxygen, measured by a rotating bomb calorimeter and...

Thermochemistry of 2- and 3-acetylthiophenes: calorimetric and computational study.

The journal of physical chemistry. A

Roux MV, Temprado M, Jiménez P, Notario R, Chickos JS, Santos AF, da Silva MA.
PMID: 17918809
J Phys Chem A. 2007 Nov 01;111(43):11084-92. doi: 10.1021/jp0734169. Epub 2007 Oct 05.

The relative stabilities of 2- and 3-acetylthiophenes have been evaluated by experimental thermochemistry and the results compared to high-level ab initio calculations. The enthalpies of combustion, vaporization, and sublimation were measured by rotating-bomb combustion calorimetry, Calvet microcalorimetry, correlation gas...

Two-step binding of O2 to a vanadium(III) trisanilide complex to form a non-vanadyl vanadium(V) peroxo complex.

Journal of the American Chemical Society

Cozzolino AF, Tofan D, Cummins CC, Temprado M, Palluccio TD, Rybak-Akimova EV, Majumdar S, Cai X, Captain B, Hoff CD.
PMID: 23082724
J Am Chem Soc. 2012 Nov 07;134(44):18249-52. doi: 10.1021/ja309621h. Epub 2012 Oct 29.

Treatment of V(N[(t)Bu]Ar)(3) (1) (Ar = 3,5-Me(2)C(6)H(3)) with O(2) was shown by stopped-flow kinetic studies to result in the rapid formation of (η(1)-O(2))V(N[(t)Bu]Ar)(3) (2) (ΔH(‡) = 3.3 ± 0.2 kcal/mol and ΔS(‡) = -22 ± 1 cal mol(-1) K(-1)),...

Connectivity Among Populations of the Top Shell .

Frontiers in genetics

López-Márquez V, Templado J, Buckley D, Marino I, Boscari E, Micu D, Zane L, Machordom A.
PMID: 30906312
Front Genet. 2019 Mar 08;10:177. doi: 10.3389/fgene.2019.00177. eCollection 2019.

Genetic connectivity studies are essential to understand species diversity and genetic structure and to assess the role of potential factors affecting connectivity, thus enabling sound management and conservation strategies. Here, we analyzed the patterns of genetic variability in the...

Calorimetric and computational study of thiacyclohexane 1-oxide and thiacyclohexane 1,1-dioxide (thiane sulfoxide and thiane sulfone). Enthalpies of formation and the energy of the S=O bond.

The Journal of organic chemistry

Roux MV, Temprado M, Jiménez P, Dávalos JZ, Notario R, Guzmán-Mejía R, Juaristi E.
PMID: 12608789
J Org Chem. 2003 Mar 07;68(5):1762-70. doi: 10.1021/jo020496y.

A rotating-bomb combustion calorimeter specifically designed for the study of sulfur-containing compounds [J. Chem. Thermodyn. 1999, 31, 635] has been used for the determination of the enthalpy of formation of thiane sulfone, 4, Delta(f)H(o) m(g) = -394.8 +/- 1.5...

Development and characterization of 26 novel microsatellite loci for the trochid gastropod Gibbula divaricata (Linnaeus, 1758), using Illumina MiSeq next generation sequencing technology.

PeerJ

López-Márquez V, García-Jiménez R, Templado J, Machordom A.
PMID: 27042392
PeerJ. 2016 Mar 24;4:e1789. doi: 10.7717/peerj.1789. eCollection 2016.

In the present study we used the high-throughput sequencing technology Illumina MiSeq to develop 26 polymorphic microsatellite loci for the marine snail Gibbula divaricata. Four to 32 alleles were detected per locus across 30 samples analyzed. Observed and expected...

The thermochemistry of 2,4-pentanedione revisited: observance of a nonzero enthalpy of mixing between tautomers and its effects on enthalpies of formation.

The journal of physical chemistry. B

Temprado M, Roux MV, Umnahanant P, Zhao H, Chickos JS.
PMID: 16852557
J Phys Chem B. 2005 Jun 30;109(25):12590-5. doi: 10.1021/jp0515131.

The enthalpies of formation of pure liquid and gas-phase (Z)-4-hydroxy-3-penten-2-one and 2,4-pentanedione are examined in the light of some more recent NMR studies on the enthalpy differences between gas-phase enthalpies of the two tautomers. Correlation gas chromatography experiments are...

Coordination-mode control of bound nitrile radical complex reactivity: intercepting end-on nitrile-Mo(III) radicals at low temperature.

Journal of the American Chemical Society

Germain ME, Temprado M, Castonguay A, Kryatova OP, Rybak-Akimova EV, Curley JJ, Mendiratta A, Tsai YC, Cummins CC, Prabhakar R, McDonough JE, Hoff CD.
PMID: 19919164
J Am Chem Soc. 2009 Oct 28;131(42):15412-23. doi: 10.1021/ja905849a.

Variable temperature equilibrium studies were used to derive thermodynamic data for formation of eta(1) nitrile complexes with Mo(N[(t)Bu]Ar)(3), 1. (1-AdamantylCN = AdCN: DeltaH(degrees) = -6 +/- 2 kcal mol(-1), DeltaS(degrees) = -20 +/- 7 cal mol(-1) K(-1). C(6)H(5)CN =...

Calorimetric and computational study of 3-buten-1-ol and 3-butyn-1-ol. Estimation of the enthalpies of formation of 1-alkenols and 1-alkynols.

The journal of physical chemistry. A

Vélez E, Quijano J, Gaviria J, Roux MV, Jiménez P, Temprado M, Martín-Valcárcel G, Pérez-Parajón J, Notario R.
PMID: 16834161
J Phys Chem A. 2005 Sep 01;109(34):7832-8. doi: 10.1021/jp051161y.

The enthalpies of combustion and vaporization of 3-buten-1-ol and 3-butyn-1-ol have been measured by static bomb combustion calorimetry and correlation gas chromatography techniques, respectively, and the gas-phase enthalpies of formation, Delta(f)H degrees (m)(g), have been determined, the values being...

Showing 1 to 12 of 31 entries