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

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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 Е) 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).

About the authors

V. V. Sushev

Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences

Nizhny Novgorod, Russia

N. V. Zolotareva

Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences

Nizhny Novgorod, Russia

M. D. Grishin

Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences

Nizhny Novgorod, Russia

R. V. Rumyantcev

Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences

Nizhny Novgorod, Russia

G. K. Fukin

Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences

Nizhny Novgorod, Russia

A. N. Kornev

Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences

Email: akornev@iomc.ras.ru
Nizhny Novgorod, Russia

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