Concept

Free-energy relationship

Publications associées (34)

Molecular thermodynamics of metabolism: quantum thermochemical calculations for key metabolites

Vassily Hatzimanikatis, Meriç Ataman, Noushin Hadadi

The present work is the first of a series of papers aiming at a coherent and unified development of the thermodynamics of metabolism and the rationalization of feasibility analysis of metabolic pathways. The focus in this part is on high-level quantum chem ...

Royal Soc Chemistry2015

Substituent effects on the relative rates and free energies of ortho-lithiation reactions: families of fluorobenzenes as the substrates

2-, 3- and 4-substituted fluorobenzenes and 5-substituted 1,3-difluorobenzenes were metalated with sec-butyllithium (LIS) and with lithium 2,2,6,6-tetramethylpiperidide (LiTMP) under irreversible conditions in order to determine the rates of reaction relat ...

Arkat Usa Inc2015

Capture and Release of CO2 in Monoethanolamine Aqueous Solutions: New Insights from First-Principles Reaction Dynamics

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Aqueous,monoethanolamine (MEA) solution is commonly used for post-combustion carbon capture via chemical absorption. Extensive research has been carried out to characterize both uptake and release of carbon dioxide (CO2), with the aim of improving process ...

Amer Chemical Soc2015

Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: Gas phase, linear solvent response, and non-linear response contributions

Jeremy Samuel Arey, Peter Rudolf Tentscher, Marianne Seijo, Jennifer Guerard

First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...

Royal Soc Chemistry2015

Controlling the Dehydrogenation Reaction toward Reversibility of the LiBH4-Ca(BH4)(2) Eutectic System

Philippe Mauron

Controlling the dehydrogenation process in a suitable reaction route by choosing the appropriate reaction conditions is crucial for a hydrogen storage system. The dehydrogenation process of the eutectic 0.68LiBH4-0. 32Ca(BH4)2 mixture was investigated by d ...

2013

Ion transfer across the water | trifluorotoluene interface

Hubert Girault, Astrid Johana Olaya Avendano, Peiyu Ge

This work introduces trifluorotoluene as an alternative organic solvent for studying charge transfer across liquid vertical bar liquid interfaces. In comparison with the most popular organic solvents in this field, 1,2-dichloroethane and nitrobenzene, trif ...

Elsevier2012

Rotational barriers of biphenyls having heavy heteroatoms as ortho-substituents: experimental and theoretical determination of steric effects

The free energies of activation for the aryl-aryl rotation of 17 biphenyl derivatives, bearing a heavy heteroatom (S, Se, Te, P, Si, Sn) as ortho substituent, have been measured by variable temperature NMR. These numbers, so called B values, represent a me ...

2012

Selective Binding of O(2) over N(2) in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites

Berend Smit, Wendy Lee Queen

The air-free reaction between FeCl2 and H4dobdc (dobdc4- = 2,5-dioxido-1,4-benzenedicarboxylate) in a mixt. of N,N-dimethylformamide (DMF) and methanol affords Fe2(dobdc)·4DMF, a metal-org. framework adopting the MOF-74 (or CPO-27) structure type. The deso ...

2011

Physico-chemical properties and photo-reactivity relationship for para-substituted phenols in photo-assisted Fenton system

César Pulgarin, Félicien Mazille

The reactivity of phenolic compounds can be drastically affected by the electronic nature of the substituting groups. In this work, the effect of physico-chemical properties on the reactivity via photo-assisted Fenton catalysis is reported for several para ...

2010

First-principles study of the paths of the decomposition reaction of LiBH4

A clear description of the paths of thermal decomposition of complex borohydrides represents a crucial step forward to their utilisation as a reservoir of hydrogen and hence as materials for solid state hydrogen storage. We present in this work a theoretic ...

2010

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