DFT計算
密度汎関数理論計算は、分子電子構造と性質を研究するための計算方法である。
化学原料を購入する必要がある場合は、 要求情報を送信してください最新の見積りを入手してください。
DFT計算の学術論文
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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
関連化学物質
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7-アザインドール
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カリウムtert-ブトキシド
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ナトリウムtert-ブトキシド
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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
関連化学物質
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ベンズアルデヒド
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トルエン
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Silane, trimethyl[(1E)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]-
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Back-bonding in organonickel complexes with terpyridine ligands -
Astructural approach関連化学物質
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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
関連化学物質
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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
関連化学物質
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ベンジルブロマイド
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18-クラウン-6
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(+)-D-乳酸リチウム
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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
関連化学物質
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1-ブロモオクタン
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1-ブロモペンタデカン
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塩化アンモニウム
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Novel organotin(IV) complexes of organophosphorus ligands: Synthesis, spectroscopic, structural study and DFT calculations
関連化学物質
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N-benzoyl-N',N''-bis(4-phenylpiperazinyl) phosphoric triamide
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Preparations, crystal polymorphs and DFT calculations of N 1,N1,N4,N4-tetraphenylbuta-1,3- diyne-1,4-diamine
関連化学物質
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Benzenamine, N-ethynyl-N-phenyl-
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Preparations, crystal structures and DFT calculations of novel diacetylenes incorporating ynamine moieties
関連化学物質
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5-(diphenylamino)-2,4-pentadiyne-1-ol
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Fusion and planarization of a quinoidal porphyrin dimer
関連化学物質
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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
関連化学物質
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C11H15BO
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Optical behaviors of conjugated-chain compounds containing benzene and furan units
関連化学物質
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Benzoic acid, 4-[2-(1-hexynyl)-1,3-dithiolan-2-yl]-, methyl ester
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Acetoxycarbenes: Modified oxacarbenes with enhanced reactivity
関連化学物質
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3H-Diazirin-3-ol, 3-(phenoxymethyl)-, acetate (ester)
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ADDITION AND CYCLOADDITION REACTIONS OF ALLENYL CATIONS WITH VARIOUS CYCLOALKA-1,3-DIENES
関連化学物質
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5-<(E)-α-Chlorbenzyliden>-6,6-dimethylbicyclo<2.2.2>oct-2-en
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Elimination Reactions of Hydrazonium Salts: Experimental and Theoretical Evidence for a Large Stereoelectronic Effect of Nitrogen
関連化学物質
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benzaldehyde N,N-dimethyl-N-(p-bromobenzyl)hydrazonium bromide
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Subtle electronic effects in metal-free rearrangement of allenic alcohols
関連化学物質
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C14H12ClF3O5S
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