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Pesquisa : D02.455.526.439.632 [Categoria DeCS]
Referências encontradas : 284 [refinar]
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  1 / 284 MEDLINE  
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[PMID]:26696050
[Au] Autor:Kuechler ER; Giese TJ; York DM
[Ad] Endereço:BioMaPS Institute and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854-8087, USA.
[Ti] Título:Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations.
[So] Source:J Chem Phys;143(23):234111, 2015 Dec 21.
[Is] ISSN:1089-7690
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:Accurate modeling of the molecular environment is critical in condensed phase simulations of chemical reactions. Conventional quantum mechanical/molecular mechanical (QM/MM) simulations traditionally model non-electrostatic non-bonded interactions through an empirical Lennard-Jones (LJ) potential which, in violation of intuitive chemical principles, is bereft of any explicit coupling to an atom's local electronic structure. This oversight results in a model whereby short-ranged exchange-repulsion and long-ranged dispersion interactions are invariant to changes in the local atomic charge, leading to accuracy limitations for chemical reactions where significant atomic charge transfer can occur along the reaction coordinate. The present work presents a variational, charge-dependent exchange-repulsion and dispersion model, referred to as the charge-dependent exchange and dispersion (QXD) model, for hybrid QM/MM simulations. Analytic expressions for the energy and gradients are provided, as well as a description of the integration of the model into existing QM/MM frameworks, allowing QXD to replace traditional LJ interactions in simulations of reactive condensed phase systems. After initial validation against QM data, the method is demonstrated by capturing the solvation free energies of a series of small, chlorine-containing compounds that have varying charge on the chlorine atom. The model is further tested on the SN2 attack of a chloride anion on methylchloride. Results suggest that the QXD model, unlike the traditional LJ model, is able to simultaneously obtain accurate solvation free energies for a range of compounds while at the same time closely reproducing the experimental reaction free energy barrier. The QXD interaction model allows explicit coupling of atomic charge with many-body exchange and dispersion interactions that are related to atomic size and provides a more accurate and robust representation of non-electrostatic non-bonded QM/MM interactions.
[Mh] Termos MeSH primário: Cloreto de Metila/química
Teoria Quântica
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, N.I.H., EXTRAMURAL; RESEARCH SUPPORT, NON-U.S. GOV'T; RESEARCH SUPPORT, U.S. GOV'T, NON-P.H.S.
[Nm] Nome de substância:
A6R43525YO (Methyl Chloride)
[Em] Mês de entrada:1609
[Cu] Atualização por classe:170220
[Lr] Data última revisão:
170220
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:151224
[St] Status:MEDLINE
[do] DOI:10.1063/1.4937166


  2 / 284 MEDLINE  
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[PMID]:26133439
[Au] Autor:Xu Y; Zhang J; Wang D
[Ad] Endereço:School of Science, Qilu University of Technology, Jinan 250353, China.
[Ti] Título:Investigation of the CH3Cl + CN(-) reaction in water: Multilevel quantum mechanics/molecular mechanics study.
[So] Source:J Chem Phys;142(24):244505, 2015 Jun 28.
[Is] ISSN:1089-7690
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:The CH3Cl + CN(-) reaction in water was studied using a multilevel quantum mechanics/molecular mechanics (MM) method with the multilevels, electrostatic potential, density functional theory (DFT) and coupled-cluster single double triple (CCSD(T)), for the solute region. The detailed, back-side attack SN2 reaction mechanism was mapped along the reaction pathway. The potentials of mean force were calculated under both the DFT and CCSD(T) levels for the reaction region. The CCSD(T)/MM level of theory presents a free energy activation barrier height at 20.3 kcal/mol, which agrees very well with the experiment value at 21.6 kcal/mol. The results show that the aqueous solution has a dominant role in shaping the potential of mean force. The solvation effect and the polarization effect together increase the activation barrier height by ∼11.4 kcal/mol: the solvation effect plays a major role by providing about 75% of the contribution, while polarization effect only contributes 25% to the activation barrier height. Our calculated potential of mean force under the CCSD(T)/MM also has a good agreement with the one estimated using data from previous gas-phase studies.
[Mh] Termos MeSH primário: Cianetos/química
Cloreto de Metila/química
Teoria Quântica
Água/química
[Mh] Termos MeSH secundário: Modelos Moleculares
Conformação Molecular
Solventes/química
Eletricidade Estática
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Cyanides); 0 (Solvents); 059QF0KO0R (Water); A6R43525YO (Methyl Chloride)
[Em] Mês de entrada:1604
[Cu] Atualização por classe:150703
[Lr] Data última revisão:
150703
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:150703
[St] Status:MEDLINE
[do] DOI:10.1063/1.4922938


  3 / 284 MEDLINE  
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[PMID]:26133427
[Au] Autor:Owens A; Yurchenko SN; Yachmenev A; Tennyson J; Thiel W
[Ad] Endereço:Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.
[Ti] Título:Accurate ab initio vibrational energies of methyl chloride.
[So] Source:J Chem Phys;142(24):244306, 2015 Jun 28.
[Is] ISSN:1089-7690
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH3 (35)Cl and CH3 (37)Cl. The respective PESs, CBS-35( HL), and CBS-37( HL), are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY 3Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35( HL) and CBS-37( HL) PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm(-1), respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH3Cl without empirical refinement of the respective PESs.
[Mh] Termos MeSH primário: Cloreto de Metila/química
Teoria Quântica
Vibração
[Mh] Termos MeSH secundário: Elétrons
Termodinâmica
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
A6R43525YO (Methyl Chloride)
[Em] Mês de entrada:1604
[Cu] Atualização por classe:150703
[Lr] Data última revisão:
150703
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:150703
[St] Status:MEDLINE
[do] DOI:10.1063/1.4922890


  4 / 284 MEDLINE  
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[PMID]:25647449
[Au] Autor:Renpenning J; Hitzfeld KL; Gilevska T; Nijenhuis I; Gehre M; Richnow HH
[Ad] Endereço:Department for Isotope Biogeochemistry, Helmholtz-Centre for Environmental Research-UFZ , Permoserstrasse 15, D-04318 Leipzig, Germany.
[Ti] Título:Development and validation of an universal interface for compound-specific stable isotope analysis of chlorine (37Cl/35Cl) by GC-high-temperature conversion (HTC)-MS/IRMS.
[So] Source:Anal Chem;87(5):2832-9, 2015 Mar 03.
[Is] ISSN:1520-6882
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:A universal application of compound-specific isotope analysis of chlorine was thus far limited by the availability of suitable analysis techniques. In this study, gas chromatography in combination with a high-temperature conversion interface (GC-HTC), converting organic chlorine in the presence of H2 to gaseous HCl, was coupled to a dual-detection system, combining an ion trap mass spectrometer (MS) and isotope-ratio mass spectrometer (IRMS). The combination of the MS/IRMS detection enabled a detailed characterization, optimization, and online monitoring of the high-temperature conversion process via ion trap MS as well as a simultaneous chlorine isotope analysis by the IRMS. Using GC-HTC-MS/IRMS, chlorine isotope analysis at optimized conversion conditions resulted in very accurate isotope values (δ(37)Cl(SMOC)) for measured reference material with known isotope composition, including chlorinated ethylene, chloromethane, hexachlorocyclohexane, and trichloroacetic acids methyl ester. Respective detection limits were determined to be <15 nmol Cl on column with achieved precision of <0.3‰.
[Mh] Termos MeSH primário: Cloro/análise
Etilenos/análise
Cromatografia Gasosa-Espectrometria de Massas/métodos
Marcação por Isótopo/métodos
Lindano/análise
Cloreto de Metila/análise
Ácido Tricloroacético/análise
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Ethylenes); 4R7X1O2820 (Chlorine); 59NEE7PCAB (Lindane); 5V2JDO056X (Trichloroacetic Acid); 91GW059KN7 (ethylene); A6R43525YO (Methyl Chloride)
[Em] Mês de entrada:1509
[Cu] Atualização por classe:150303
[Lr] Data última revisão:
150303
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:150204
[St] Status:MEDLINE
[do] DOI:10.1021/ac504232u


  5 / 284 MEDLINE  
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[PMID]:25038480
[Au] Autor:Duarte F; Amrein BA; Blaha-Nelson D; Kamerlin SC
[Ad] Endereço:Science for Life Laboratory, Department of Cell and Molecular Biology (ICM), Uppsala University, BMC Box 596, S-751 24 Uppsala, Sweden. Electronic address: fernanda.duarte@icm.uu.se.
[Ti] Título:Recent advances in QM/MM free energy calculations using reference potentials.
[So] Source:Biochim Biophys Acta;1850(5):954-65, 2015 May.
[Is] ISSN:0006-3002
[Cp] País de publicação:Netherlands
[La] Idioma:eng
[Ab] Resumo:BACKGROUND: Recent years have seen enormous progress in the development of methods for modeling (bio)molecular systems. This has allowed for the simulation of ever larger and more complex systems. However, as such complexity increases, the requirements needed for these models to be accurate and physically meaningful become more and more difficult to fulfill. The use of simplified models to describe complex biological systems has long been shown to be an effective way to overcome some of the limitations associated with this computational cost in a rational way. SCOPE OF REVIEW: Hybrid QM/MM approaches have rapidly become one of the most popular computational tools for studying chemical reactivity in biomolecular systems. However, the high cost involved in performing high-level QM calculations has limited the applicability of these approaches when calculating free energies of chemical processes. In this review, we present some of the advances in using reference potentials and mean field approximations to accelerate high-level QM/MM calculations. We present illustrative applications of these approaches and discuss challenges and future perspectives for the field. MAJOR CONCLUSIONS: The use of physically-based simplifications has shown to effectively reduce the cost of high-level QM/MM calculations. In particular, lower-level reference potentials enable one to reduce the cost of expensive free energy calculations, thus expanding the scope of problems that can be addressed. GENERAL SIGNIFICANCE: As was already demonstrated 40 years ago, the usage of simplified models still allows one to obtain cutting edge results with substantially reduced computational cost. This article is part of a Special Issue entitled Recent developments of molecular dynamics.
[Mh] Termos MeSH primário: Simulação de Dinâmica Molecular
Proteínas/química
[Mh] Termos MeSH secundário: Cloretos/química
Transferência de Energia
Dicloretos de Etileno/química
Hidrolases/química
Cinética
Cloreto de Metila/química
Simulação de Dinâmica Molecular/normas
Conformação Proteica
Dobramento de Proteína
Estabilidade Proteica
Desdobramento de Proteína
Padrões de Referência
Relação Estrutura-Atividade
Propriedades de Superfície
Termodinâmica
Uracila/química
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T; REVIEW
[Nm] Nome de substância:
0 (Chlorides); 0 (Ethylene Dichlorides); 0 (Proteins); 56HH86ZVCT (Uracil); A6R43525YO (Methyl Chloride); EC 3.- (Hydrolases); EC 3.8.1.5 (haloalkane dehalogenase)
[Em] Mês de entrada:1508
[Cu] Atualização por classe:170220
[Lr] Data última revisão:
170220
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:140720
[St] Status:MEDLINE


  6 / 284 MEDLINE  
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[PMID]:25384675
[Au] Autor:Lankau T; Yu CH
[Ad] Endereço:Department of Chemistry, National Tsing Hua University, 101 Kuang Fu Road Sec. 2, Hsinchu 30013, Taiwan. lankau@oxygen.chem.nthu.edu.tw chyu@oxygen.chem.nthu.edu.tw.
[Ti] Título:Solvent effects on the intramolecular conversion of trimethylsulfonium chloride to dimethyl sulfide and methyl chloride.
[So] Source:Phys Chem Chem Phys;16(48):26658-71, 2014 Dec 28.
[Is] ISSN:1463-9084
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:The formation of CH3Cl from (CH3)3SCl in various solvents has been studied based on M05/6-311+G(2d,p) DFT calculations to quantify the influence of the solvent on the stability of sulfonium cations. Four different pathways (one SN1, one backside and two frontside attacks for SN2) as well as the formation of different ion pairs (tripod, seesaw, and linear) are discussed to investigate the origin of the kinetic solvent effect (KSE) and the contribution of ion pairs to the overall reaction. Ion pairs are formed only in solvents with a permittivity ε lower than 28, but the reaction proceeds via a standard SN2 mechanism with a backside attack in all solvents. The formation of ion pairs does not change the order of the rate law, but it strongly influences the KSE, which can distinguish between reactions starting from free ions and those starting from ion pairs, in contrast to standard kinetic analysis.
[Mh] Termos MeSH primário: Cloreto de Metila/química
Sulfetos/química
Compostos de Sulfônio/química
[Mh] Termos MeSH secundário: Íons/química
Cinética
Modelos Moleculares
Solventes/química
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Ions); 0 (Solvents); 0 (Sulfides); 0 (Sulfonium Compounds); 8U5M0SJV65 (trimethylsulfonium); A6R43525YO (Methyl Chloride); QS3J7O7L3U (dimethyl sulfide)
[Em] Mês de entrada:1510
[Cu] Atualização por classe:151119
[Lr] Data última revisão:
151119
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:141112
[St] Status:MEDLINE
[do] DOI:10.1039/c4cp03965c


  7 / 284 MEDLINE  
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[PMID]:25105663
[Au] Autor:Hosoya T; Takano T; Kosma P; Rosenau T
[Ad] Endereço:Department of Chemistry, University of Natural Resources and Life Sciences , Muthgasse 18, A-1190 Vienna, Austria.
[Ti] Título:Theoretical foundation for the presence of oxacarbenium ions in chemical glycoside synthesis.
[So] Source:J Org Chem;79(17):7889-94, 2014 Sep 05.
[Is] ISSN:1520-6904
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:Glycoside formation in organic synthesis is believed to occur along a reaction path involving an activated glycosyl donor with a covalent bond between the glycosyl moiety and the leaving group, followed by formation of contact ion pairs with the glycosyl moiety loosely bound to the leaving group, and eventually solvent-separated ion pairs with the glycosyl moiety and the leaving group being separated by solvent molecules. However, these ion pairs have never been experimentally observed. This study investigates the formation of the ion pairs from a covalent intermediate, 2,3,4,6-tetra-O-methyl-α-d-glucopyranosyl triflate, by means of computational chemistry. Geometry optimization of the ion pairs without solvent molecules resulted in re-formation of the covalent α- and ß-triflates but was successful when four solvent (dichloromethane) molecules were taken into account. The DFT(M06-2X) computations indicated interconversion between the α- and ß-covalent intermediates via the α- and ß-contact ion pairs and the solvent-separated ion pairs. The calculated activation Gibbs energy of this interconversion was quite small (10.4-13.5 kcal/mol). Conformational analyses of the ion pairs indicated that the oxacarbenium ion adopts (4)H3, (2)H3/E3, (2)H3/(2)S0, E3, (2,5)B, and B2,5 pyranosyl ring conformations, with the stability of the conformers being strongly dependent on the relative location of the counteranion.
[Mh] Termos MeSH primário: Glicosídeos/síntese química
Íons/química
Cloreto de Metila/química
[Mh] Termos MeSH secundário: Glicosídeos/química
Cloreto de Metila/análogos & derivados
Modelos Moleculares
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Glycosides); 0 (Ions); A6R43525YO (Methyl Chloride)
[Em] Mês de entrada:1507
[Cu] Atualização por classe:140905
[Lr] Data última revisão:
140905
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:140809
[St] Status:MEDLINE
[do] DOI:10.1021/jo501012s


  8 / 284 MEDLINE  
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[PMID]:24997968
[Au] Autor:Sailaukhanuly Y; Sárossy Z; Carlsen L; Egsgaard H
[Ad] Endereço:Center of Physical Chemical Methods of Research and Analysis, al-Farabi Kazakh National University, 96a Tole bi st, 050012 Almaty, Kazakhstan.
[Ti] Título:Mechanistic aspects of the nucleophilic substitution of pectin. On the formation of chloromethane.
[So] Source:Chemosphere;111:575-9, 2014 Sep.
[Is] ISSN:1879-1298
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:Chloromethane, accounting for approximately 16% of the tropospheric chlorine, is mainly coming from natural sources. However anthropogenic activities, such as combustion of biomass may contribute significantly as well. The present study focuses on the thermal solid state reaction between pectin, an important constituent of biomass, and chloride ions as found in alkali metal chlorides. The formation of chloromethane is evident with the amount formed being linear with respect to chloride if pectin is in great excess. Thus the reaction is explained as a pseudo first order SN2 reaction between the chloride ion and the methyl ester moiety in pectin. It is suggested that the polymeric nature of pectin plays an active role by an enhanced transport of halides along the carbohydrate chain. Optimal reaction temperature is around 210°C. At higher temperatures the yield of chloromethane decreases due to a thermal decomposition of the pectin. The possible influence of the type of cation is discussed.
[Mh] Termos MeSH primário: Cloretos/química
Cloreto de Metila/química
Pectinas/química
[Mh] Termos MeSH secundário: Biomassa
Cloro/química
Íons/química
Temperatura Ambiente
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Chlorides); 0 (Ions); 0 (Pectins); 4R7X1O2820 (Chlorine); 89NA02M4RX (pectin); A6R43525YO (Methyl Chloride)
[Em] Mês de entrada:1411
[Cu] Atualização por classe:161125
[Lr] Data última revisão:
161125
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:140707
[St] Status:MEDLINE


  9 / 284 MEDLINE  
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[PMID]:24613484
[Au] Autor:Mörk AK; Jonsson F; Johanson G
[Ad] Endereço:Institute of Environmental Medicine, Karolinska Institutet, Stockholm, Sweden. Electronic address: anna-karin.mork@ki.se.
[Ti] Título:Adjustment factors for toluene, styrene and methyl chloride by population modeling of toxicokinetic variability.
[So] Source:Regul Toxicol Pharmacol;69(1):78-90, 2014 Jun.
[Is] ISSN:1096-0295
[Cp] País de publicação:Netherlands
[La] Idioma:eng
[Ab] Resumo:The availability of experimental data suitable as a basis to quantify human variability in response to chemical exposure has increased in recent years. It has enabled scientifically based, data driven adjustment factors (AF) to be deployed in the risk assessment process. As part of this development, we derive AF for human toxicokinetic variability (HK) for three lipophilic organic solvents; toluene, styrene and methyl chloride using physiologically based pharmacokinetic (PBPK) models in a population framework. The Monte Carlo simulations cover the influence of age and gender on toxicokinetic variability in the general population, as well as workplace ventilation rates and fluctuations in exposure level and workload in adult male and female workers. The derived AFHK are below 2.2 (95th percentile) for all subpopulations, exposure scenarios and chemicals, except for markers of acute effects in workers, where the factors are up to 5.0.
[Mh] Termos MeSH primário: Cloreto de Metila/toxicidade
Estireno/toxicidade
Tolueno/toxicidade
[Mh] Termos MeSH secundário: Adolescente
Adulto
Criança
Pré-Escolar
Relação Dose-Resposta a Droga
Feminino
Seres Humanos
Lactente
Masculino
Método de Monte Carlo
Exposição Ocupacional/análise
Medição de Risco
Solventes/toxicidade
Toxicocinética
Ventilação
Local de Trabalho
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Solvents); 3FPU23BG52 (Toluene); 44LJ2U959V (Styrene); A6R43525YO (Methyl Chloride)
[Em] Mês de entrada:1501
[Cu] Atualização por classe:140421
[Lr] Data última revisão:
140421
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:140312
[St] Status:MEDLINE


  10 / 284 MEDLINE  
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[PMID]:24511924
[Au] Autor:Kuechler ER; York DM
[Ad] Endereço:BioMaPS Institute and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854-8087, USA.
[Ti] Título:Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl.
[So] Source:J Chem Phys;140(5):054109, 2014 Feb 07.
[Is] ISSN:1089-7690
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:The nucleophilic attack of a chloride ion on methyl chloride is an important prototype SN2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resulting free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.
[Mh] Termos MeSH primário: Cloretos/química
Cloreto de Metila/química
Teoria Quântica
Solventes/química
[Mh] Termos MeSH secundário: Simulação por Computador
Íons
Soluções
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, N.I.H., EXTRAMURAL; RESEARCH SUPPORT, U.S. GOV'T, NON-P.H.S.
[Nm] Nome de substância:
0 (Chlorides); 0 (Ions); 0 (Solutions); 0 (Solvents); A6R43525YO (Methyl Chloride)
[Em] Mês de entrada:1410
[Cu] Atualização por classe:170220
[Lr] Data última revisão:
170220
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:140212
[St] Status:MEDLINE
[do] DOI:10.1063/1.4863344



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