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DFT(밀도 범서 이론)
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DFT(밀도 범서 이론)의 학술 논문
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Theoretical study of DABCO-based ionic liquid: Synthesis and reaction mechanism
화학 물질
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C17H27N2O3S(1+)*Cl(1-)
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Regioselective formation of N-alkyl-3,5-pyrazole derived ligands. A synthetic and computational study
화학 물질
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1H-Pyrazole, 5-methyl-1-octyl-3-phenyl-
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Halogenated diazabutadiene dyes: Synthesis, structures, supramolecular features, and theoretical studies
화학 물질
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N-[1-(4-Chloro-phenyl)-meth-(E)-ylidene]-N'-(4-methoxy-phenyl)-hydrazine
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Pseudorotaxane orientational stereoisomerism driven by π-electron density
화학 물질
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benzyl-(4-nitro-benzyl)-amine; hydrochloride
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Electronic structure and absorption spectra of 6-picoline Schiff base: A DFT and XRD based approach
화학 물질
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2-[(1E)-2-aza-2-(6-methyl(2-pyridyl))ethenyl]benzen-1-ol
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Selective cyclopalladation of R3P=NCH2Aryl iminophosphoranes. Experimental and computational study
화학 물질
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[Pd(μ-Cl)(C,N-C6H4(CH2N=PPh2Me)-2)]2
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Effect of substitution on the 2+2 cycloaddition reaction of phenylpropanoids
화학 물질
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butane 1,4-di-(4-hydroxy)cinnamate
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Effective π-extension of carbazole-based thiaporphyrins by peripheral phenylethynyl substituents
화학 물질
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1,3-dioctyloxy-2-trimethylsilylethynylbenzene
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Ramberg-Backlund rearrangement vs. β-Elimination of haloform from trichloro and trifluoromethyl sulfones
화학 물질
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Diphenylmethyl-dichlormethyl-sulfon
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Use of Hydrogen Bonds to Control Molecular Aggregation. Behavior of a Self-Complementary Dipyridone Designed to Self-Replicate
화학 물질
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3,3'-(1,3-butadiyne-1,4-diyl)bis<2-(phenylmethoxy)pyridine>
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Facial selectivities in the nucleophilic additions of 2,3-unsaturated 3-arylsulfinyl pyranosides
화학 물질
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benzyl 2,3,4-trideoxy-2-N-piperidino-3-(p-tolylsulfinyl)-α-D-erythro-hex-3-enopyranoside
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SUPEROXIDE-MEDIATED DEHYDROHALOGENATION REACTIONS OF THE PYRETHROID PERMETHRIN AND OTHER CHLORINATED PESTICIDES
화학 물질
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2-BROMO-3-CHLORO-1-PROPENE
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Novel 2,1,3-benzothiadiazole-based red-fluorescent dyes with enhanced two-photon absorption cross-sections
화학 물질
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Benzenamine, 4-(7-bromo-2,1,3-benzothiadiazol-4-yl)-N,N-dimethyl-
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Palladium-catalyzed carbonylative coupling of aryl iodides and benzyl acetylenes to 3-alkylidenefuran-2-ones under mild conditions and its density functional theory modeling
화학 물질
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(E)-3-(4-(methylthio)benzylidene)-5-phenylfuran-2(3H)-one
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Acetyl Acetone Covalent Triazine Framework: An Efficient Carbon Capture and Storage Material and a Highly Stable Heterogeneous Catalyst
화학 물질
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Benzoic acid, 4-hydroxy-3-(4-morpholinylmethyl)-, methyl ester
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Intermolecular cyclopropanation versus CH insertion in Rh(II)-catalyzed carbenoid reactions
화학 물질
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2,6-di-tert-butyl-4-methylphenyl (cyclohexen-3-yl)acetate
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N-cyclopropylimine-1-pyrroline rearrangement. A novel photochemical reaction
화학 물질
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1H-Pyrrole, 2,3-diphenyl-
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Triarylverdazyl radicals as promising redox-active components of rechargeable organic batteries
화학 물질
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2,4-diphenyl-6-(4-methoxyphenyl)leucoverdazyl
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Conformational Studies of Annulated 2,2'-Bipyridinium Salts
화학 물질
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4,4'-bis(4-sulfonatophenethyl)-2,2'-bipyridinium
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?,?* Charge-Transfer Excited States of Substituted (Phenylethynyl)pentamethyldisilanes
화학 물질
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1,2-Bis(phenylethynyl)tetramethyldisilane
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