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301.
Edgar Wöhlisch 《Colloid and polymer science》1939,89(2):239-271
Ohne Zusammenfassung 相似文献
302.
G. Clausen Friend und Edgar F. Smith 《Fresenius' Journal of Analytical Chemistry》1903,42(6-7):474-476
Ohne Zusammenfassung 相似文献
303.
Claus Overländer Jürgen J. Tirrée Martin Nieger Edgar Niecke Carmen Moser Stefan Spirk Rudolf Pietschnig 《应用有机金属化学》2007,21(1):46-48
Owing to steric congestion, the phosphane unit within the title compound is dislocated from the central position which is associated with a difference in the P? C? C angles of 20.3(2)° and a compression of the Cl bond distance of the chlorine atom involved in this repulsive interaction. Copyright © 2006 John Wiley & Sons, Ltd. 相似文献
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Edgar F. Smith und J. Volhard 《Fresenius' Journal of Analytical Chemistry》1883,22(1):254-256
Ohne Zusammenfassung 相似文献
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The study of the kinetics and mechanism of dehydrochlorination reaction of 2‐methyl benzyl chloride in the gas phase was carried out by means of electronic structure calculations using ab initio Móller‐Plesset MP2/6‐31G(d,p), and Density Functional Theory (DFT) methods: B3LYP/6‐31G(d,p), B3LYP/6‐31++G(d,p), MPW1PW91/6‐31G(d,p), MPW1PW91/6‐31++G(d,p)], PBE/6‐31G(d,p), PBE/6‐31++G(d,p). Investigated reaction pathways comprise: Mechanism I, a concerted reaction through a six‐centered cyclic transition state (TS) geometry; Mechanism II, a 1,3‐chlorine shift followed by beta‐elimination and Mechanism III, a single‐step elimination with simultaneous HCl and benzocyclobutene formation through a bicyclic type of TS. Calculated parameters ruled out Mechanism III and suggest the elimination reaction may occur by either unimolecular Mechanism I or Mechanism II. However, the TS of the former is 20 kJ/mole more stable than the TS of the latter. Consequently, the Mechanism I seem to be more probable to occur. The rate‐determining process is the breaking of C‐Cl bond. The involvement of π‐electrons of the aromatic system was demonstrated by NBO charges and bond order calculations. The reaction is moderately polar in nature. © 2011 Wiley Periodicals, Inc. Int J Chem Kinet 43: 537–546, 2011 相似文献
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Jesús Muñiz Enrique Sansores Alfredo Olea Edgar Valenzuela 《International journal of quantum chemistry》2013,113(7):1034-1046
An ab initio, systematic study on the aromaticity involving the group of metalated extended porphyrins, termed meso‐hexakis(pentafluorophenyl)‐substituted[26]hexaphyrin(1.1.1.1.1.1) (HP), was performed for the first time. The aromatic behavior of the system shifted to antiaromatic in the [28]HP analogue, due to the presence of hydrogen atoms that break the orbital symmetry. The absorption bands observed in the experiment were assigned to an intraligand charge transfer, where the intrametallic character is also important. The excited states reveal the absorption of visible light and the possibility of electronic transfer to different systems. We propose a system such as single‐walled carbon nanohorns (SWCNHs), due to their special electronic properties, and predict a novel nanohybrid material. The evidence of electronic communication between both species is presented in this work. The HP aromaticity and the spatial configuration of the interaction with SWCNHs are also related to the strength of electronic transfer among the systems, making the HP metalated antiaromatic species and their corresponding nanohybrids potential candidates to be used as building blocks in photovoltaic cell materials. © 2012 Wiley Periodicals, Inc. 相似文献