Evangelos Drougas

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Quantum mechanical studies of the CH3O2+HO2 reaction

Evangelos Drougas

Computational and Theoretical Chemistry > 2016 > 1093 > C > 98-103

Ab initio quantum mechanical methods were employed to study the reaction of methylperoxy and hydroperoxy radicals. Three intermediates and seven transition states involved in the reaction mechanism were located. The two reaction pathways determined in the room temperature lead to the formation of CH₃OOH+O₂andCH₂O+H₂O+O₂. The first reaction channel appears to be more feasible, whereas the formation...

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Structural and heat of formation studies of halogenated methyl hydro-peroxides

Agnie M. Kosmas, Christos Mpellos, Zoi Salta, Evangelos Drougas

Chemical Physics > 2010 > 371 > 1-3 > 36-42

The computational characterization of a series of halomethyl hydro-peroxides, CH _n X ₃₋ _n OOH and the halomethyl haloperoxide isomeric structures, CH _n ₊₁ X ₂₋ _n OOX, (X=F, Cl, Br, I), is carried out using density functional theory techniques and ab initio electronic structure methods. The results show a considerable thermodynamic stability for some of these...

article

A computational investigation of the atmospheric reaction CH3O2+ClO

Agnie M. Kosmas, Evangelos Drougas

Chemical Physics > 2009 > 358 > 3 > 230-234

The computational characterization of the reaction between methylperoxy radicals and ClO is reinvestigated. The calculations suggest a plausible mechanism for the description of the two important channels observed experimentally, leading to CH ₃ O+ClOO (1a) and CH ₃ OCl+O ₂ (1b) products. More specifically, the proper reevaluation of the exothermicity of channel (1a) using...

article

Ab Initio Characterization of (CH ₃ IO ₃ ) Isomers and the CH ₃ O ₂ + IO Reaction Pathways

Evangelos Drougas, Agnie M. Kosmas

The Journal of Physical Chemistry A > 2007 > 111 > 17 > 3402 - 3408

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The quantum mechanical description of normal valent and multivalent iodine in the polyoxides of the type IOnX, X=H, CH3, n=1, 2, 3

Agnie M. Kosmas, Evangelos Drougas

Computational Materials Science > 2007 > 38 > 3 > 502-505

The quantum mechanical investigation of normal valent and multivalent iodine in the polyoxides of the type IO _n X, X=H, CH ₃ , n=1, 2, 3 is carried out in two series of computations using the MP2 methodology for the optimization procedure. The 6-311G basis set was used in the first series for all atoms involved. The same basis set was also employed in the second series for all atoms...

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Quantum Mechanical Investigation of the Atmospheric Reaction CH ₃ O ₂ + NO

Antonija Lesar, Milan Hodošček, Evangelos Drougas, Agnie M. Kosmas

The Journal of Physical Chemistry A > 2006 > 110 > 25 > 7898 - 7903

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Quantum mechanical investigation of the reaction CHClBr+O(3P)

Evangelos Drougas, Agnie M. Kosmas

Chemical Physics Letters > 2006 > 419 > 1-3 > 59-64

The reaction of ground state oxygen atoms with the chlorobromomethyl radical is investigated using high levels of electronic molecular structure theory. The calculations indicate an association–elimination mechanism through the formation of the energy-rich intermediates CHClBrO* and CClBrOH*. The C–Br bond scission and the HBr elimination are the main dissociation pathways of the chlorobromomethoxy...

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Ab initio study of the structure of aniline in the S1 and S2 ππ* states

Evangelos Drougas, John G. Philis, Agnie M. Kosmas

Journal of Molecular Structure: THEOCHEM > 2006 > 758 > 1 > 17-20

Ab initio calculations at the CIS level of theory combined with several basis sets were performed to elucidate the geometry of the two lowest ππ* singlet states of aniline. A global picture emerges from this study. The 6-31++G* basis set was the only one to give convergence for the S ₁ and S ₂ states while, for example, the CIS/6-31G* results refer to the S ₂ state and the...

article

Hydrolysis by phospholipase D of phospholipids in solution state or adsorbed on a silica matrix

Despoina Pantazi, Evangelos Drougas, Benoit Loppinet, Constantinos Tellis, more

Chemistry and Physics of Lipids > 2006 > 139 > 1 > 20-31

Phospholipases D (PLD) catalyse hydrolysis and transphosphatidylation reactions in phospholipids. In the present study, the hydrolytic activity for cabbage PLD was investigated with five different substrates (dipalmitoylphosphatidylethanolamine (DPPE), dipalmitoylphosphatidylcholine (DPPC), didecanoylphosphatidylcholine (DDPC), 1-alkyl-2-acetyl-sn-glycero-3-phosphocholine and lyso-phosphatidylcholine...

article

Synthesis, Structural Characterization, and Computational Studies of Novel Diiodine Adducts with the Heterocyclic Thioamides N -Methylbenzothiazole-2-thione and Benzimidazole-2-thione: Implications with the Mechanism of Action of Antithyroid Drugs

Ghada J. Corban, Sotiris K. Hadjikakou, Nick Hadjiliadis, Maciej Kubicki, more

Inorganic Chemistry > 2005 > 44 > 23 > 8617 - 8627

article

Quantum mechanical analysis of decomposition pathways of chloromethyl hypochlorite

Filothei Anagnostou, Evangelos Drougas, Agnie M. Kosmas

Journal of Molecular Structure: THEOCHEM > 2005 > 728 > 1-3 > 189-196

The most important decomposition pathways of chloromethyl hypochlorite, ClCH ₂ OCl, are examined using molecular structure quantum mechanical techniques. Specifically, the 1,1 and 1,2 elimination reactions, the isomerization channel and the C–O, O–Cl bond scissions are considered. The theoretical investigation yields high barriers for all production channels, which emphasize the high stability...

article

Computational Studies of (HIO ₃ ) Isomers and the HO ₂ + IO Reaction Pathways

Evangelos Drougas, Agnie M. Kosmas

The Journal of Physical Chemistry A > 2005 > 109 > 17 > 3887 - 3892

article

Computational studies on the thermal decomposition and isomerization of CHBr2O radical

Evangelos Drougas, Agnie M. Kosmas

Chemical Physics > 2005 > 310 > 1-3 > 249-256

The unimolecular decomposition study of dibromomethoxy radical, CHBr ₂ O, and its isomeric hydroxy dibromomethyl radical, CBr ₂ OH, is carried out using ab initio electronic molecular structure methods. Three kinds of reaction pathways are examined, C–H and C–Br bond scissions, intramolecular three-center HBr elimination and isomerization. Based on the ab initio results, energy-specific...

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The (Lb)S1←S0 transition of phenylpropyne and phenylacetylene: an experimental and ab initio study

John G. Philis, Evangelos Drougas, Agnie M. Kosmas

Chemical Physics > 2004 > 306 > 1-3 > 253-263

This work describes the first excited singlet electronic state, L _b , of phenylpropyne (PPR) and phenylacetylene (PA). Ab initio calculations have been performed for the geometry and normal modes in the S ₀ and S ₁ states. One-photon and two-photon S ₁ ←S ₀ spectra of jet cooled samples have been examined (REMPI detection) and a detailed vibronic analysis has...

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Quantum Mechanical and Rice−Ramsperger−Kassel−Marcus Investigation of the Thermal Unimolecular Decomposition of CF ₂ BrO and CF ₂ ClO Radicals

Evangelos Drougas, Agnie M. Kosmas, Abraham F. Jalbout

The Journal of Physical Chemistry A > 2004 > 108 > 28 > 5972 - 5978

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Quantum mechanical studies of CH ₃ OF decomposition pathways

Evangelos Drougas, Agnie M. Kosmas, Sigrid D. Peyerimhoff

Journal of Molecular Structure: THEOCHEM > 2004 > 679 > 3 > 229-233

The most important decomposition channels of methyl hypofluorite are studied using high level quantum mechanical techniques. The calculated critical energy barriers show that the O-F bond scission and the two-center 1,2 HF elimination are the main decomposition pathways in analogy with the similar CH ₃ OCl and CH ₃ OBr systems. The principal decomposition products, H ₂ CO+HF,...

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Ab initio molecular orbital and RRKM calculations of the thermal decomposition of CH ₂ BrO radical

Evangelos Drougas, Agnie M. Kosmas

Chemical Physics > 2004 > 300 > 1-3 > 233-238

A theoretical study of the thermal decomposition and isomerization channels of bromomethoxy radical is carried out using ab initio molecular orbital methods and RRKM theory. Three kinds of reaction pathways are examined, bond scission, intramolecular three-center HBr elimination and isomerization. Energy-specific rate coefficients k(E) and thermal rate constants k(T,P) are evaluated using the ab initio...

article

Quantum Mechanical Studies of CH ₃ ClO ₃ Isomers and the CH ₃ O ₂ +ClO Reaction Pathways

Evangelos Drougas, Abraham F. Jalbout, Agnie M. Kosmas

The Journal of Physical Chemistry A > 2003 > 107 > 51 > 11386 - 11390

article

Theoretical study of the thermal decomposition and isomerization of α-bromoethoxy radicals

Evangelos Drougas, Agnie M. Kosmas

Chemical Physics Letters > 2003 > 379 > 3-4 > 297-304

A theoretical study of the thermal decomposition and isomerization channels of α-bromoethoxy radicals is reported. Geometry optimizations were carried out at the MP2(full)/6-311G(d,p) level of theory and energetics were calculated using G2MP2 theory. Bond scission, intramolecular three-center HBr elimination and isomerization processes have been examined. Energy-specific rate constants k(E) and thermal...

article

Quantum mechanical and kinetic studies of the reaction of methyl radicals with molecular bromine

Evangelos Drougas, Demetrios K. Papayannis, Agnie M. Kosmas

Journal of Molecular Structure: THEOCHEM > 2003 > 623 > 1-3 > 211-219

Quantum mechanical electronic structure calculations were carried out to determine equilibrium geometries, energetics and normal mode frequencies of stationary points along the minimum energy reaction path for the reaction of methyl radicals with bromine molecules. The results are used to calculate the reactive cross-section as a function of the initial energy and the rate coefficient at different...

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Search results for: Evangelos Drougas

Quantum mechanical studies of the CH3O2+HO2 reaction

Structural and heat of formation studies of halogenated methyl hydro-peroxides

A computational investigation of the atmospheric reaction CH3O2+ClO

Ab Initio Characterization of (CH ₃ IO ₃ ) Isomers and the CH ₃ O ₂ + IO Reaction Pathways

The quantum mechanical description of normal valent and multivalent iodine in the polyoxides of the type IOnX, X=H, CH3, n=1, 2, 3

Quantum Mechanical Investigation of the Atmospheric Reaction CH ₃ O ₂ + NO

Quantum mechanical investigation of the reaction CHClBr+O(3P)

Ab initio study of the structure of aniline in the S1 and S2 ππ* states

Hydrolysis by phospholipase D of phospholipids in solution state or adsorbed on a silica matrix

Synthesis, Structural Characterization, and Computational Studies of Novel Diiodine Adducts with the Heterocyclic Thioamides N -Methylbenzothiazole-2-thione and Benzimidazole-2-thione: Implications with the Mechanism of Action of Antithyroid Drugs

Quantum mechanical analysis of decomposition pathways of chloromethyl hypochlorite

Computational Studies of (HIO ₃ ) Isomers and the HO ₂ + IO Reaction Pathways

Computational studies on the thermal decomposition and isomerization of CHBr2O radical

The (Lb)S1←S0 transition of phenylpropyne and phenylacetylene: an experimental and ab initio study

Quantum Mechanical and Rice−Ramsperger−Kassel−Marcus Investigation of the Thermal Unimolecular Decomposition of CF ₂ BrO and CF ₂ ClO Radicals

Quantum mechanical studies of CH ₃ OF decomposition pathways

Ab initio molecular orbital and RRKM calculations of the thermal decomposition of CH ₂ BrO radical

Quantum Mechanical Studies of CH ₃ ClO ₃ Isomers and the CH ₃ O ₂ +ClO Reaction Pathways

Theoretical study of the thermal decomposition and isomerization of α-bromoethoxy radicals

Quantum mechanical and kinetic studies of the reaction of methyl radicals with molecular bromine

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