DFT studies of conversion of methyl chloride and three substituted chloromethyl tetrahydrofuran derivatives during reaction with trimethylamine (English)
Free access
- New search for: Walczak, Dominik
- New search for: Nowacki, Andrzej
- New search for: Walczak, Dominik
- New search for: Nowacki, Andrzej
In:
Journal of Molecular Modeling
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19
, 10
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4403-4417
;
2013
- Article (Journal) / Electronic Resource
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Title:DFT studies of conversion of methyl chloride and three substituted chloromethyl tetrahydrofuran derivatives during reaction with trimethylamine
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Contributors:Walczak, Dominik ( author ) / Nowacki, Andrzej ( author )
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Published in:Journal of Molecular Modeling ; 19, 10 ; 4403-4417
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Publisher:
- New search for: Springer Berlin Heidelberg
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Place of publication:Berlin/Heidelberg
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Publication date:2013-08-06
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Size:15 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 19, Issue 10
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 4071
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International conference: Modeling & Design of Molecular Materials—MDMM 2012 (September 10–14, 2012, Wrocław, Poland)Sokalski, W. Andrzej / Burda, Jarosław V. et al. | 2013
- 4073
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Entropy versus aromaticity in the conformational dynamics of aromatic ringsShishkin, Oleg V. / Dopieralski, Przemyslaw / Omelchenko, Irina V. / Gorb, Leonid / Latajka, Zdzislaw / Leszczynski, Jerzy et al. | 2012
- 4079
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Open carbon frameworks - a search for optimal geometry for hydrogen storageKuchta, Bogdan / Firlej, Lucyna / Mohammadhosseini, Ali / Beckner, Matthew / Romanos, Jimmy / Pfeifer, Peter et al. | 2012
- 4089
-
Accuracy of color prediction of anthraquinone dyes in methanol solution estimated from first principle quantum chemistry computationsCysewski, Piotr / Jeliński, Tomasz et al. | 2012
- 4099
-
Electronic structure theory based study of proline interacting with gold nano clustersRai, Sandhya / Singh, Harjinder et al. | 2012
- 4111
-
Perspectives on the reaction force constantPolitzer, Peter / Murray, Jane S. / Jaque, Pablo et al. | 2013
- 4119
-
The physico-chemical “anatomy” of the tautomerization through the DPT of the biologically important pairs of hypoxanthine with DNA bases: QM and QTAIM perspectivesBrovarets’, Ol’ha O. / Zhurakivsky, Roman O. / Hovorun, Dmytro M. et al. | 2013
- 4139
-
Enhancing and modulating the intrinsic acidity of imidazole and pyrazole through beryllium bondsMó, Otilia / Yáñez, Manuel / Alkorta, Ibon / Elguero, José et al. | 2013
- 4147
-
Computational investigation of carbon dioxide absorption in alkanolamine solutionsYamada, Hidetaka / Matsuzaki, Yoichi / Chowdhury, Firoz / Higashii, Takayuki et al. | 2013
- 4155
-
Metallobacteriochlorophylls as potential dual agents for photodynamic therapy and chemotherapyRutkowska-Zbik, Dorota / Witko, Małgorzata et al. | 2013
- 4163
-
Charge sensitivity approach to mutual polarization of reactants: molecular mechanics perspectiveStachowicz, Anna / Rogalski, Marek / Korchowiec, Jacek et al. | 2013
- 4173
-
Conformation-dependent conductance through a molecular break junctionSzyja, Bartłomiej M. / Nguyen, Huu Chuong / Kosov, Daniel / Doltsinis, Nikos L. et al. | 2013
- 4181
-
Theoretical study of the kinetics of chlorine atom abstraction from chloromethanes by atomic chlorineBrudnik, Katarzyna / Twarda, Maria / Sarzyński, Dariusz / Jodkowski, Jerzy T. et al. | 2013
- 4195
-
Extending the range of FRET—the Monte Carlo study of the antenna effectWalczewska-Szewc, Katarzyna / Bojarski, Piotr / d’Auria, Sabato et al. | 2013
- 4203
-
Variation of the electronic dipole polarizability on the reaction pathJędrzejewski, Mateusz / Ordon, Piotr / Komorowski, Ludwik et al. | 2013
- 4209
-
Theoretical studies of structure, energetics and properties of $ Ca^{2+} $ complexes with alizarin glucosideToczek, Dariusz / Kubas, Karolina / Turek, Michał / Roszak, Szczepan / Gancarz, Roman et al. | 2013
- 4215
-
Cooperative modelling and design on the computing grid: data, flux and knowledge interoperabilityLaganà, Antonio / Rossi, Elda / Evangelisti, Stefano et al. | 2013
- 4223
-
DPT tautomerization of the long A∙A* Watson-Crick base pair formed by the amino and imino tautomers of adenine: combined QM and QTAIM investigationBrovarets’, Ol’ha O. / Zhurakivsky, Roman O. / Hovorun, Dmytro M. et al. | 2013
- 4239
-
Optical chemosensors for Cu(II) ion based on BODIPY derivatives: an experimental and theoretical studyKeawwangchai, Tasawan / Wanno, Banchob / Morakot, Nongnit / Keawwangchai, Somchai et al. | 2013
- 4251
-
Monte carlo study of the percolation in two-dimensional polymer systemsPawłowska, Monika / Sikorski, Andrzej et al. | 2013
- 4259
-
Hypothetical in silico model of the early-stage intermediate in protein foldingKalinowska, Barbara / Alejster, Paweł / Sałapa, Kinga / Baster, Zbigniew / Roterman, Irena et al. | 2013
- 4271
-
Molecular dynamics study of $ Na^{+} $ transportation in a cyclic peptide nanotube and its influences on water behaviors in the tubeSong, Xuezeng / Fan, Jianfen / Liu, Dongyan / Li, Hui / Li, Rui et al. | 2013
- 4283
-
Theoretical design of donor-acceptor conjugated copolymers based on furo-, thieno-, and selenopheno[3,4-c] thiophene-4,6-dione and benzodithiophene units for organic solar cellsLiu, Xiaorui / He, Rongxing / Shen, Wei / Li, Ming et al. | 2013
- 4293
-
Stabilizing factors of the molecular structure in silicon-based peptidomimetics in gas-phase and water solution. Assessment of the correlation between different descriptors of hydrogen bond strengthRodríguez Ortega, María Pilar Gema / Montejo, Manuel / López González, Juan Jesús et al. | 2013
- 4305
-
Structure-based approach to the design of BakBH3 mimetic peptides with increased helical propensityDelgado-Soler, Laura / del Mar Orzaez, Maria / Rubio-Martinez, Jaime et al. | 2013
- 4319
-
Self-assembly of cationic surfactants on the carbon nanotube surface: insights from molecular dynamics simulationsPoorgholami-Bejarpasi, Niaz / Sohrabi, Beheshteh et al. | 2013
- 4337
-
Distributions of amino acids suggest that certain residue types more effectively determine protein secondary structureSaraswathi, S. / Fernández-Martínez, J. L. / Koliński, A. / Jernigan, R. L. / Kloczkowski, A. et al. | 2013
- 4349
-
Computational design of a full-length model of HIV-1 integrase: modeling of new inhibitors and comparison of their calculated binding energies with those previously studiedErcan, Selami / Pirinccioglu, Necmettin et al. | 2013
- 4369
-
Stability of the thin partitioned carbon nanotubesGlukhova, O. E. / Kolesnikova, A. S. / Slepchenkov, M. M. et al. | 2013
- 4377
-
Theoretical studies on the tautomerism of tetrazole selenoneNajafi Chermhini, Alireza / Abedi, Mostafa / Farrokhpour, Hossein / Teimouri, Abbas / Reisi, Bahareh et al. | 2013
- 4387
-
A comparison of diamino- and diamidocarbenes toward dimerizationLai, Chin-Hung et al. | 2013
- 4395
-
Theoretical study on the adsorption of phenol on activated carbon using density functional theoryCam, Le Minh / Van Khu, Le / Ha, Nguyen Ngoc et al. | 2013
- 4403
-
DFT studies of conversion of methyl chloride and three substituted chloromethyl tetrahydrofuran derivatives during reaction with trimethylamineWalczak, Dominik / Nowacki, Andrzej et al. | 2013
- 4419
-
Effects of trimethylaluminium and tetrakis(ethylmethylamino) hafnium in the early stages of the atomic-layer-deposition of aluminum oxide and hafnium oxide on hydroxylated GaN nanoclustersLeón-Plata, Paola A. / Coan, Mary R. / Seminario, Jorge M. et al. | 2013
- 4433
-
Molecular dynamics simulation of temperature induced unfolding of animal prion proteinChen, Xin / Duan, Danhui / Zhu, Shuyan / Zhang, Jinglai et al. | 2013
- 4443
-
Molecular modeling studies give hint for the existence of a symmetric $ hβ_{2} $R-Gαβγ-homodimerStraßer, Andrea / Wittmann, Hans-Joachim et al. | 2013
- 4459
-
A DFT study of adsorption and decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine on Mg(0001) surfaceYe, Cai-Chao / Zhao, Feng-Qi / Xu, Si-Yu / Ju, Xue-Hai et al. | 2013
- 4467
-
Electrode materials for biphenyl-based rectification devicesParashar, Sweta / Srivastava, Pankaj / Pattanaik, Manisha et al. | 2013
- 4477
-
Mechanisms on electrical breakdown strength increment of polyethylene by acetophenone and its analogues addition: a theoretical studyZhang, Hui / Shang, Yan / Zhao, Hong / Han, Baozhong / Li, Zesheng et al. | 2013
- 4487
-
Ammonium adsorption on Brønsted acidic centers on low-index vanadium pentoxide surfacesSzaleniec, Maciej / Drzewiecka-Matuszek, Agnieszka / Witko, Małgorzata / Hejduk, Paweł et al. | 2013
- 4503
-
Direct dynamics simulations of the hydrogen abstraction reaction Cl + $ CF_{3} $$ CF_{2} $$ CH_{2} $OHYu, Ang-yang / Zhang, Hong-xing et al. | 2013
- 4511
-
Single crystal architecture and absorption spectra of octathio[8]circulene and sym-tetraselenatetrathio[8]circulene: QTAIM and TD-DFT approachBaryshnikov, Gleb V. / Minaev, Boris F. / Minaeva, Valentina A. / Nenajdenko, Valentine G. et al. | 2013
- 4521
-
The dynamic motion of a M (M = Ca, Yb) atom inside the $ C_{74} $ (D3h) cage: a relativistic DFT studyZheng, Wei / Ren, Suzhen / Tian, Dongxu / Hao, Ce et al. | 2013
- 4521
-
The dynamic motion of a M (MZheng, Wei et al. | 2013
- 4529
-
Competition between hydrogen bonds and halogen bonds in complexes of formamidine and hypohalous acidsAn, Xiulin / Zhuo, Hongying / Wang, Yingying / Li, Qingzhong et al. | 2013
- 4537
-
A new reaction mode of germanium-silicon bond formation: insertion reactions of $ H_{2} $GeLiF with $ SiH_{3} $X (X = F, Cl, Br)Yan, Bingfei / Li, Wenzuo / Xiao, Cuiping / Li, Qingzhong / Cheng, Jianbo et al. | 2013
- 4545
-
Nickel/zinc-catalyzed decarbonylative addition of anhydrides to alkynes: A DFT studyMeng, Qingxi / Li, Ming et al. | 2013
- 4555
-
Electronic, magnetic and optical properties of Cu, Ag, Au-doped Si clustersMa, Wenqiang / Chen, Fuyi et al. | 2013
- 4561
-
2,3′-Diamino-4,4′-stilbenedicarboxylic acid sensitizer for dye-sensitized solar cells: quantum chemical investigationsSenthilkumar, Palanivel / Nithya, Chandrasekaran / Anbarasan, Ponnusamy Munusamy et al. | 2013
- 4575
-
Performance assessment of semiempirical molecular orbital methods in the structural prediction of Sb(III) and Bi(III) complexesMartins, Evandro Paulo Soares / Rocha, Gerd B. et al. | 2013
- 4585
-
Density functional study of bare gold clusters: the ten-vertex neutral systemSárosi, Menyhárt B. / Petrar, Petronela M. / King, R. Bruce et al. | 2013
- 4591
-
Conformational and NMR study of some furan derivatives by DFT methodsSantos-Carballal, David / Suardíaz, Reynier / Crespo-Otero, Rachel / González, Leandro / Pérez, Carlos S. et al. | 2013
- 4603
-
Theoretical investigations on the mechanistic pathway of the thermal rearrangement of substituted N-acyl-2,2-dimethylaziridinesArfaoui, Youssef / Efrit, Mohamed Lotfi / Besbes, Néji et al. | 2013
- 4613
-
Computational insight into novel molecular recognition mechanism of different bioactive GAs and the Arabidopsis receptor GID1ADuan, Hongxia / Li, Dongling / Liu, Hongchen / Liang, Desheng / Yang, Xinling et al. | 2013
- 4625
-
Erratum to: Conformation-dependent conductance through a molecular break junctionSzyja, Bartłomiej M. / Nguyen, Huu Chuong / Kosov, Daniel / Doltsinis, Nikos L. et al. | 2013