Patrick Chaquin
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View article: Bond Alternation and Bond Equalization in Linear and Cyclic Conjugated Hydrocarbons: Compared Roles of Sigma and pi Binding using Orbital Forces
Bond Alternation and Bond Equalization in Linear and Cyclic Conjugated Hydrocarbons: Compared Roles of Sigma and pi Binding using Orbital Forces Open
The phenomena of bond alternation and bond equalisation in conjugated hydrocarbons are studied using dynamic orbital forces (DOF) which provide an index of intrinsic CC binding, with its sigma and pi components. Some linear polyenes, polyy…
View article: How the addition of atomic hydrogen to a multiple bond can be catalyzed by water molecules
How the addition of atomic hydrogen to a multiple bond can be catalyzed by water molecules Open
Observational data show complex organic molecules in the interstellar medium (ISM). Hydrogenation of small unsaturated carbon double bond could be one way for molecular complexification. It is important to understand how such reactivity oc…
View article: The significant role of water in reactions occurring on the surface of interstellar ice grains: Hydrogenation of pure ketene H<sub>2</sub>CCO ice <i>versus</i> hydrogenation of mixed H<sub>2</sub>CCO/H<sub>2</sub>O ice at 10 K
The significant role of water in reactions occurring on the surface of interstellar ice grains: Hydrogenation of pure ketene H<sub>2</sub>CCO ice <i>versus</i> hydrogenation of mixed H<sub>2</sub>CCO/H<sub>2</sub>O ice at 10 K Open
Water ice plays an important role in reactions taking place on the surface of interstellar ice grains, ranging from catalytic effects that reduce reaction barrier heights to effects that stabilize the reaction products and intermediates fo…
View article: Formamide synthesis in the interstellar medium catalyzed by damaged water ice
Formamide synthesis in the interstellar medium catalyzed by damaged water ice Open
Context . Formamide is one of the possible precursors of life because it has a bond analogous to the peptide bond. Aims . In this work, we examine the reaction pathways that lead from HCN or HNC and OH to formamide. Both HCN and HNC are pr…
View article: Conformational preference analysis in C2H6 using Orbital Forces and Non-Covalent Interactions; comparison with related systems
Conformational preference analysis in C2H6 using Orbital Forces and Non-Covalent Interactions; comparison with related systems Open
Dynamic Orbital Forces (DOF) and Non-Covalent Interactions (NCIs) allow an analysis of the attractive/repulsive interactions whose variations lead to the staggered preference of ethane and some related compounds. In ethane, it is found tha…
View article: Formation of CO, CH<sub>4</sub>, H<sub>2</sub>CO and CH<sub>3</sub>CHO through the H<sub>2</sub>CCO + H surface reaction under interstellar conditions
Formation of CO, CH<sub>4</sub>, H<sub>2</sub>CO and CH<sub>3</sub>CHO through the H<sub>2</sub>CCO + H surface reaction under interstellar conditions Open
The reaction of ketene (H 2 CCO) with hydrogen atoms has been studied under interstellar conditions through two different experimental methods, occurring on the surface and in the bulk of H 2 CCO ice.
View article: From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons.
From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons. Open
The C-C dissociation energy with respect to geometry frozen fragments (BE) has been calculated for C2H6 as a function of = H-C-C angles. BE decreases rapidly when decreases from its equilibrium value to yield the so-called “inverted bo…
View article: From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons.
From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons. Open
The C-C dissociation energy with respect to geometry frozen fragments (BE) has been calculated for C2H6 as a function of = H-C-C angles. BE decreases rapidly when decreases from its equilibrium value to yield the so-called “inverted bo…
View article: From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons.
From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons. Open
The C-C dissociation energy with respect to geometry frozen fragments (BE) has been calculated for C2H6 as a function of = H-C-C angles. BE decreases rapidly when decreases from its equilibrium value to yield the so-called “inverted bo…
View article: Orbital energies and nuclear forces in <scp>DFT</scp> : Interpretation and validation
Orbital energies and nuclear forces in <span>DFT</span> : Interpretation and validation Open
The bonding and antibonding character of individual molecular orbitals has been previously shown to be related to their orbital energy derivatives with respect to nuclear coordinates, known as dynamical orbital forces. Albeit usually deriv…
View article: From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons.
From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons. Open
The C-C dissociation energy with respect to geometry frozen fragments (BE) has been calculated for C2H6 as a function of = H-C-C angles. BE decreases rapidly when decreases from its equilibrium value to yield the so-called “inverted bo…
View article: “Direct”, “Inverted” and “Superdirect” Sigma Bonds: Substituent Angles and Bond Energy. The Case of the CC Bonds in Hydrocarbons.
“Direct”, “Inverted” and “Superdirect” Sigma Bonds: Substituent Angles and Bond Energy. The Case of the CC Bonds in Hydrocarbons. Open
The A-A dissociation energy with respect to geometry frozen fragments (BE) of has been calculated for AHn-AHn models (C2H6, Si2H6, Ge2H6 and N2H4) as a function of = H-A-A angles. Following a sigmoidal variation, BE decreases rapidly whe…
View article: Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation
Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation Open
The bonding and antibonding character of individual Molecular Orbitals has been previously shown to be related to their orbital energy derivatives with respect to nuclear coordinates, known as Dynamical Orbital Forces. Albeit usually deriv…
View article: Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation
Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation Open
The bonding and antibonding character of individual Molecular Orbitals has been previously shown to be related to their orbital energy derivatives with respect to nuclear coordinates, known as Dynamical Orbital Forces. Albeit usually deriv…
View article: : Defining the binding/anti-binding character of a molecular orbital: from lecture to research
: Defining the binding/anti-binding character of a molecular orbital: from lecture to research Open
International audience
View article: The “Inverted Bonds” Revisited: Analysis of “In Silico” Models and of [1.1.1]Propellane by Using Orbital Forces
The “Inverted Bonds” Revisited: Analysis of “In Silico” Models and of [1.1.1]Propellane by Using Orbital Forces Open
This article dwells on the nature of “inverted bonds”, which refer to the σ interaction between two sp hybrids by their smaller lobes, and their presence in [1.1.1]propellane. Firstly, we study H 3 C−C models of C−C bonds with frozen H‐C‐C…
View article: The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces
The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces Open
This article dwells on the nature of “inverted bonds”, which make reference to the σ interaction between two s-p hybrids by their smaller lobes, and their presence in [1.1.1]propellane 1 . Firstly we study H 3 C-C models of C-C bonds with …
View article: The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces
The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces Open
This article dwells on the nature of “inverted bonds”, which make reference to the σ interaction between two s-p hybrids by their smaller lobes, and their presence in [1.1.1]propellane 1 . Firstly we study H 3 C-C models of C-C bonds with …
View article: The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces
The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces Open
This article dwells on the nature of “inverted bonds”, which make reference to the σ interaction between two s-p hybrids by their smaller lobes, and their presence in [1.1.1]propellane 1 . Firstly we study H 3 C-C models of C-C bonds with …
View article: Analysis of carbon‐carbon bonding in small hydrocarbons and dicarbon using dynamic orbital forces: Bond energies and sigma/pi partition. Comparison with sila compounds
Analysis of carbon‐carbon bonding in small hydrocarbons and dicarbon using dynamic orbital forces: Bond energies and sigma/pi partition. Comparison with sila compounds Open
The CC bonding is analyzed using dynamic orbital forces (DOF) in the series cyclopropane‐ethane‐ benzene‐ethylene‐acetylene. The sum Σ(DOF) t of the DOF over occupied molecular orbitals (MOs) is found linearly correlated to bond energies a…
View article: Bonding Analysis in [1.1.1]Propellane and [1.1.1]Bicyclopentane Using Orbital Forces. The Myth of the “Inverted Bond”
Bonding Analysis in [1.1.1]Propellane and [1.1.1]Bicyclopentane Using Orbital Forces. The Myth of the “Inverted Bond” Open
The properties of the “inverted bond” in [1.1.1]propellane are investigated by two methods. Firstly we study H3C-C models of C-C bonds with frozen HCC angles reproducing the constraints of various degrees of “inversion”. Secondly, the mole…
View article: The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces
The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces Open
This article dwells on the nature of “inverted bonds”, which make reference to the σ interaction between two s-p hybrids by their smaller lobes, and their presence in [1.1.1]propellane 1. Firstly we study H 3 C-C models of C-C bonds with f…
View article: Estimating local bonding/antibonding character of canonical molecular orbitals from their energy derivatives. The case of coordinating lone pair orbitals
Estimating local bonding/antibonding character of canonical molecular orbitals from their energy derivatives. The case of coordinating lone pair orbitals Open
International audience
View article: Communication: The formation of CHe2+ by radiative association
Communication: The formation of CHe2+ by radiative association Open
The detection of ArH+ has revived the interest in the search for noble gas containing species. Despite helium being the second most abundant element in the universe (He/H ∼ 1/10), it has never been observed in any other form than that of a…