DFT 계산
분자의 전자 구조와 성질을 연구하기 위한 계산 방법인 밀도 범서 이론 계산
화학 원료를 구입해야하는 경우 요청 정보를 제출하여최신견적을받으십시오.
DFT 계산의 학술 논문
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Visible-Light-Driven Halogen-Bond-Assisted Direct Synthesis of Heteroaryl Thioethers Using Transition-Metal-Free One-Pot C-I Bond Formation/C-S Cross-Coupling Reaction
화학 물질
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4-(phenylthio)isoquinoline
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7-Azaindole
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iodomethane
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Preparation of optically pure propargylic and allylic alcohols from 2-(trimethylsilyl)vinyl sulfoxides as a chiral ethynyl anion synthon: Computational studies on elimination reaction of 2-(trimethylsilyl)vinyl sulfoxides
화학 물질
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Silane, trimethyl[(1E)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]-
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벤즈알데히드
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톨루엔
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Back-bonding in organonickel complexes with terpyridine ligands -
Astructural approach화학 물질
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[Ni(2,2':6',6''-terpyridine)(2,4,6-trimethylphenyl)]PF6
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Halogenation of pyrazoloquinolines and pyrazoloisoquinolines. Theoretical analysis of the regioreactivity and cross-coupling of 3-halogen derivatives
화학 물질
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3-benzyloxy-1-bromo-3H-pyrazolo[3,4-c]isoquinoline
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para-functionalized NCN-pincer palladium(II) complexes: Synthesis, catalysis and DFT calculations
화학 물질
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(4-bromo-3,5-bis-dimethylaminomethyl-phenyl)-dimethyl-amine
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Benzyl bromide
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FORMALDEHYDE
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Fusion and planarization of a quinoidal porphyrin dimer
화학 물질
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[ZnN4C20H6C(CN)2(C6H3(C(CH3)3)2)2]2
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Benzoxaborolate ligands in group 13 metal complexes
화학 물질
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C11H15BO
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Novel organotin(IV) complexes of organophosphorus ligands: Synthesis, spectroscopic, structural study and DFT calculations
화학 물질
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N-benzoyl-N',N''-bis(4-phenylpiperazinyl) phosphoric triamide
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Preparations, crystal structures and DFT calculations of novel diacetylenes incorporating ynamine moieties
화학 물질
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5-(diphenylamino)-2,4-pentadiyne-1-ol
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Preparations, crystal polymorphs and DFT calculations of N 1,N1,N4,N4-tetraphenylbuta-1,3- diyne-1,4-diamine
화학 물질
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Benzenamine, N-ethynyl-N-phenyl-
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Synthesis, X-ray characterization, Hirshfeld surface analysis and DFT calculations on tetrazolyl-phenol derivatives: H-bonds vs C–H…π/π…π interactions
화학 물질
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4-[(2-decyl)?2H-tetrazol-5-yl]phenyl acetate
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4-Cyanophenol
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1-Bromodecane
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Elimination Reactions of Hydrazonium Salts: Experimental and Theoretical Evidence for a Large Stereoelectronic Effect of Nitrogen
화학 물질
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benzaldehyde N,N-dimethyl-N-(p-bromobenzyl)hydrazonium bromide
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Acetoxycarbenes: Modified oxacarbenes with enhanced reactivity
화학 물질
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3H-Diazirin-3-ol, 3-(phenoxymethyl)-, acetate (ester)
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Optical behaviors of conjugated-chain compounds containing benzene and furan units
화학 물질
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Benzoic acid, 4-[2-(1-hexynyl)-1,3-dithiolan-2-yl]-, methyl ester
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ADDITION AND CYCLOADDITION REACTIONS OF ALLENYL CATIONS WITH VARIOUS CYCLOALKA-1,3-DIENES
화학 물질
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5-<(E)-α-Chlorbenzyliden>-6,6-dimethylbicyclo<2.2.2>oct-2-en
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Subtle electronic effects in metal-free rearrangement of allenic alcohols
화학 물질
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C14H12ClF3O5S
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