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881.
A combination of NMR studies and quantum chemical calculations were employed to investigate the structure and energetics of Zr4+ chelates of pNO2Bn-DOTA. We have demonstrated that two discrete regioisomeric chelates are generated during the complex formation. The nitrobenzyl substituent can adopt either an equatorial corner or side position on the macrocyclic ring. These regioisomers are incapable of interconversion and were isolated by HPLC. The corner isomer is more stable than the side, and the SAP conformer of both regioisomers is energetically more favorable than the corresponding TSAP conformer. 相似文献
882.
Yasuyuki Yamada Hiroaki Nakajima Chisa Kobayashi Yoshiaki Shuku Kunio Awaga Shigehisa Akine Kentaro Tanaka 《Chemistry (Weinheim an der Bergstrasse, Germany)》2023,29(1):e202203272
A C4h symmetrically substituted phthalocyanine, 1,8,15,22-tertrakis(2,4-dimethylpent-3-oxy)phthalocyanine (H2TdMPPc), was used to synthesize Tb3+-phthalocyanine double-decker complexes ([Tb(TdMPPc)2]s). Because H2TdMPPc has C4h symmetry, S,S, R,R, and meso isomers of [Tb(TdMPPc)2] were obtained depending on the difference in the direction of the coordination plane of two C4h-type phthalocyanines with respect to a central Tb3+ ion. We investigated the physical properties of these [Tb(TdMPPc)2] isomers, including their single-ion magnetic properties, and found that the spin-reversal energy barrier (Ueff) of the meso isomer was apparently higher than that of the enantiomers. Detailed crystal structural analyses indicated that the meso isomer has a more symmetrical structure than do the enantiomers, thereby suggesting that the higher Ueff of the meso isomer originated from the more highly symmetrical structure. 相似文献
883.
《Mendeleev Communications》2023,33(3):390-392
Compared to ambient conditions, radiolysis of boiling acetylacetone almost halved the yield of C–OH bond cleavage and doubled the redistribution of H atoms 相似文献
884.
The essential participation of agostic interactions in C−H bond activation, cyclometallation and other catalytic processes has been widely observed. To quantitatively evaluate the Mo−H−C agostic interaction in the Mo β/γ- agostomers [CpMo(CO)2(PiPr3)]+ ( Mo , 1 and Mo , 2 ) and the Mn−H−C agostic interaction in the Mn α/ϵ-agostomers [(C6H9]Mo(CO)3] ( Mn , 1 and Mn , 2 ), the comprehensive density functional theory (DFT) theoretical investigations were performed. Results indicated that the Mo β-agostomer 1 is only favorable by 0.5 kcal mol−1 than Mo γ-agostomer 2 , and the Gibbs barrier for their interconversion was 9.1 kcal mol−1. A slightly higher Gibbs barrier of 12.7 kcal mol−1 for the isomerization between the Mn α/ϵ-agostomers was also obtained. The relatively strong agostic interactions in Mo β-agostomer 1 and Mn α-agostomer 1 were further verified by the AIM (Atoms-In-Molecules) analyses and the NAdOs (natural adaptive orbitals) analyses. The findings on the agostic interaction presented in this study are believed to benefit the understandings of the agostic interaction involved catalytic processes and to promote the development of new organometallic complexes. 相似文献
885.
Alexander L. Rusanov Zinaida B. Shifrina Elena G. Bulycheva Mukhamed L. Keshtov Marina S. Averina Yulia I. Fogel Klaus Muellen Frank W. Harris 《Macromolecular Symposia》2003,199(1):97-108
The series of new bis(naphthalic anhydrides) was prepared through Diels-Alder cycloaddition. The Diels-Alder cycloaddition was used as a synthetic route to new phenylated monomers as well as to polymers. All polymers synthesized revealed to be soluble in a wide range of organic solvents such as toluene, THF, chloroform, and displayed high thermostability. Therefore, they can be processed easily and are promising candidates for advanced coating systems as well as for electrooptical applications. 相似文献