Influence of Noncovalent Se∙∙∙Se, N∙∙∙P, and Se∙∙∙H Interactions on the Structures of 1,4-Bis(phenylselenyl)-3a,6a-diaza-1,4-diphosphapentalene in Crystal and Solution

IF 1.1 3区 化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR
V. V. Sushev, N. V. Zolotareva, M. D. Grishin, R. V. Rumyantcev, G. K. Fukin, A. N. Kornev
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引用次数: 0

Abstract

The reaction of annelated 1,4-dichloro-3a,6a-diaza-1,4-diphosphapentalene (DDPCl2, I) with 2 equivalents of lithium phenyl selenolate (PhSeLi) results in the substitution of the chlorine atoms by the PhSe group and formation of exclusively cis isomer of annelated 1,4-bis(phenylselenyl)-3a,6a-diaza-1,4-diphosphapentalene (II) according to the XRD data. The noncovalent Se···Se interaction (3.968 Å) is observed in the crystal of compound II. The cis-II isomer is by 6.0 kcal/mol thermodynamically more favorable than trans-I according to the DFT/B3LYP/6-31G(d) calculations. The cis-1,4-bis(phenylselenyl) and 1,1-bis(phenylselenyl) isomers (the latter is formed due to the easy migration of the PhSe group) are equilibrated in the solution. Noncovalent N∙∙∙P and Se∙∙∙H interactions participate in the stabilization of the 1,1-isomer. The crystallographic structural information is available at the Cambridge Crystallographic Data Centre (CIF file CCDC no. 2357640).

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来源期刊
Russian Journal of Coordination Chemistry
Russian Journal of Coordination Chemistry 化学-无机化学与核化学
CiteScore
2.40
自引率
15.80%
发文量
85
审稿时长
7.2 months
期刊介绍: Russian Journal of Coordination Chemistry is a journal that publishes reviews, original papers, and short communications on all aspects of theoretical and experimental coordination chemistry. Modern coordination chemistry is an interdisciplinary science that makes a bridge between inorganic, organic, physical, analytical, and biological chemistry.
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