Research Data for "Solvent-mediated rate deceleration of Diels-Alder reactions for enhanced selectivity: quantum mechanical insights" by Felix Plasser

“…These contain subfolders for the structures as defined within the main article.Each subfolder contains further subfolders:sp: Single point energy calculations for respective structureopt: Geometry optimization calculations for respective structureIn addition to sp and opt 1, 2a and 2d also contain:nbo: Single point energy calculation with natural bonds orbitals analysisFiles in sp and opt folders are:acetone.gjf: Gaussian input file for respective structure in acetoneacetone.log: Gaussian output file for respective structure in acetonegas.gjf: Gaussian input file for respective structure in gas phasegas.log: Gaussian output file for respective structure in gas phasetoluene.gjf: Gaussian input file for respective structure in toluenetoluene.log: Gaussian output file for respective structure in tolueneFiles in nbo folders are:gas_0.gjf: Gaussian input file for respective structure with zero charge in gas phasegas_0.LOG: Gaussian output file for respective structure with zero charge in gas phasegas_+1.gjf: Gaussian input file for respective structure with +1 charge in gas phasegas_+1.LOG: Gaussian output file for respective structure with +1 charge in gas phasegas_-1.gjf: Gaussian input file for respective structure with -1 charge in gas phasegas_-1.LOG: Gaussian output file for respective structure with -1 charge in gas phaseData for calculations performed in n-hexane, diethylether, DCM  and DMSO is present in the folder named extra_solvents. …”
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Data for 'N₂ fixation and cycling in Alnus glutinosa, Betula pendula and Fagus sylvatica woodland exposed to free air CO₂ enrichment' by Jonathan Millett, Douglas Godbold, Andrew Smith, Helen Grant

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Novel methods for allylic amination by an intramolecular nitroso ene reaction by Duncan Atkinson

“…We aimed to establish efficient single-step intermolecular C-H amination reactions, to give 1,2 and 1,3 heteroatom functionalised molecules, and to develop the capacity for enantioselective induction in this reaction, if possible. …”
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Novel synthetic applications of N-acyliminium ions toward β-turn mimetics and naturally occurring alkaloids by Sean N. Gaskell

“…The application of this novel methodology in target synthesis has been demonstrated by the manipulation of chiral building blocks such as (3). The removal of functional groups has allowed assess to therapeutically active natural products including (+)-crispine A (4) and (+)-harmicine (5), whilst the exploitation of their existing functionality has been utilized to form complex β-turn peptide mimics, such as (6). …”
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Studies in isoquinoline chemistry relating to morphine analgesics by Michael J. Powell

“…This latter ring closure has been found not to take, place and the former route also did not prove satisfactory. The synthesis of ring-A bridged isoquinolines has been studied. Although thermal isomerisation of 2,5-dihydrophenylacetamides to give conjugated dienes followed by Diels–Alder reaction met with limited success, the Diels–Alder reaction of 1,2,3,4,7,8-hexahydro-6-methoxy-2-methylisoquinoline has been achieved with methyl vinyl ketone, phenyl vinyl ketone and 2-chloroacrylonitrile. …”
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Synthesis of new codeinone and indolinocodeinone derivatives by R.M. Allen

“…As an extension to the range of available compounds the preparation of modified thebaines and 14-N-substituted codeinones was a desirable objective. …”
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The reactions of thebaine with C-nitroso-compounds by Peter Horsewood

“…Evidence for the existence and structure of nitrosyl cyanide was investigated further by undertaking a study of its reactions with other conjugated dienes to give N-cyano-1,2-oxazines. …”
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Studies in the chemistry of benzobicyclo systems by Steven V. Ley

“…Thus, for example, 1-N, N-dimethylamino-tetrafluorobenzobarrelene gives 2,3,4,5- tetrafluoro-k'-N, N-dimethylaminobiphenyl in high yield and 1,2,3,1- tetrafluoro-5,8-dihydro-5,8-N-(-methyl)-iminonaphthalene affords 2'- (2,3,4,5-tetrafluorophenyl)-N-methyl. pyrrole. …”
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Design, synthesis, conjugation and reactivity of novel trans,trans-1,5-cyclooctadiene-derived bioorthogonal linkers by Beatrice Longo, Chiara Zanato, Monica Piras, Sergio Dall'Angelo, Albert D Windhorst, Danielle Vugts, Massimiliano Baldassarre, Matteo Zanda

“…This two-step strategy relies on the use of new bifunctional TCO linkers (5a–11a) for IEDDA reactions, which can be synthesized via 1,3-dipolar cycloaddition of (E,E)-COD 1 with different azido spacers (5–11) carrying an electrophilic function (NHS-ester, N-succinimidyl carbonate, p-nitrophenyl-carbonate, maleimide) in the ω-position. …”
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