Glossary of class names of organic compounds and reactivity intermediates based on structure (IUPAC Recommendations 1995)

Moss, G. P.; Smith, P. A. S.; Tavernier, D.

doi:10.1351/pac199567081307

Cited by 1,060 publications

(235 citation statements)

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“…• Figure 4d shows the penta-coordinated alkanium ion 125 forming the transition state. The interatomic distances are d(O···H) = 1.85 Å and d(H···C) = 1.31 Å.…”

Section: −35mentioning

confidence: 99%

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

et al. 2012

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Density functional calculations applying periodic boundary conditions have been performed to investigate adsorption and cracking of light alkanes (C 3 −C 6 ) on zeolite H-ZSM-5. Intrinsic energy barriers were obtained from singlepoint calculations by applying the revised form of the PBE functional (RPBE) to structures optimized on the PBE potential energy surface. Dispersion interactions were accounted for by adding a damped dispersion term to the PBE energies. The dependence of the adsorption enthalpy on the carbon number is in agreement with experimental observation. From intrinsic energy barriers, intrinsic rate coefficients were calculated by means of transition state theory. The dependence of the intrinsic enthalpy and entropy of activation on the carbon number is discussed and compared to experimental observations. Transition path sampling was employed to unravel qualitatively the reaction mechanism for cracking of butane. Monte Carlo simulations in the canonical ensemble were conducted to estimate the temperature dependence of the adsorption enthalpy and entropy of propane to nhexane. These quantities are not constant, as is often assumed in the interpretation of experimental data but become less negative with increasing temperature. It is shown how the selection of adsorption parameters influences the extraction of intrinsic rate parameters from experimental rate data. Based on the present analysis, an alternative partitioning of the experimentally accessible apparent entropy of activation into contributions from adsorption and intrinsic reaction is proposed.

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“…• Figure 4d shows the penta-coordinated alkanium ion 125 forming the transition state. The interatomic distances are d(O···H) = 1.85 Å and d(H···C) = 1.31 Å.…”

Section: −35mentioning

confidence: 99%

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

et al. 2012

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“…The Accelrys Discovery Studio Visualiser software (version 3.5) was used for the molecular simulations. The synthesized molecule was named according to the International Union of Pure and Applied Chemistry (IUPAC) rules for naming [14,15]. Name: BDG; 10 BDG ( Figure 1a); IUPAC Name: ((2R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)boronic acid BDG molecular weight: 193.953; exact BDG molecular weight: 194.06; molecular formula: C 6 H 11 BO 7 [15].…”

Section: Complexation Reaction Of B(oh) 3 and 2-dgmentioning

confidence: 99%

Genotoxicity and Cytotoxicity of novel 10B carrier ((2R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)boronic acid

Akan¹,

Özdemir²,

Oto³

et al. 2014

Med Sci and Discov

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“…(i) The IUPAC recommendation: "a metal complex of the type R 2 CML n (M = metal, L = ligand) in which formally a carbene is coordinated to a metal, e.g. Ph(RO)CW(CO) 5 [62]. (ii) Textbook definitions, e.g.…”

Section: Carbene or Not Carbene? Bonding In Alkaline-earth Metal Methmentioning

confidence: 99%

Geminal dianions stabilized by phosphonium substituents

Harder

2011

Coordination Chemistry Reviews

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Glossary of class names of organic compounds and reactivity intermediates based on structure (IUPAC Recommendations 1995)

Cited by 1,060 publications

References 0 publications

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

Genotoxicity and Cytotoxicity of novel 10B carrier ((2R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)boronic acid

Geminal dianions stabilized by phosphonium substituents

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