Noncovalent interactions in gold(III) tetrakis(4-butoxyphenyl)porphyrinate structures

Noncovalent interactions in gold(III) tetrakis(4-butoxyphenyl)porphyrinate structures Full article

Journal

CrystEngComm
ISSN: 1466-8033

Output data

Year: 2023, Volume: 25, Number: 33, Pages: 4755-4767 Pages count : 13 DOI: 10.1039/d3ce00428g

Tags

gold(III) complexes, porphyrins, synthesis, X-ray crystal structures, DFT calculations, non-covalent interactions

Authors

Bardina Elena E. ¹ , Makotchenko Eugeniya V. ¹ , Birin Kirill P. ² , Baidina Iraida A. ¹ , Sukhikh Taisiya S. ¹ , Novikov Alexander S. ^3,4 , Gorbunova Yulia G. ² , Tsivadze Aslan Yu. ² , Gushchin Artem L. ¹

Affiliations

1	Nikolaev Institute of Inorganic Chemistry SB RAS
2	Frumkin Institute of Physical Chemistry and Electrochemistry RAS
3	Institute of Chemistry, Saint Petersburg State University
4	Peoples' Friendship University of Russia (RUDN University)

Funding (2)

1	Russian Science Foundation	23-23-00441
2	Ministry of Science and Higher Education of the Russian Federation

Gold(III) porphyrinates have been extensively studied due to their high stability and anticancer activity. Fewer attention has been paid to structural features of such compounds. In this work, a new gold(III) complex [Au(TBPP)][AuCl4] (1) was synthesized in high yield starting from 5,10,15,20-tetrakis-(4-butoxyphenyl)porphyrin (TBPPH2). The compound was characterized by IR, 1H NMR and UV-vis spectroscopies, ESI-MS, cyclic voltammetry and elemental CHN analysis. The crystal structure of 1 was determined using X-ray diffraction analysis. Crystalline phases [Au(TBPP)]2[AuCl4][AuCl2]*2НOAc (1a) and [Au(TBPP)]2[AuCl4][AuCl2] (1b) were also isolated. Analysis of all three crystal structures revealed the tendency of the [Au(TBPP)]+ cationic complex to form weak intermolecular Au⋯Au, Au⋯Cl, Au⋯O interactions with [AuCl4]- anions, HOAc molecules, and neighboring [Au(TBPP)]+ cations. DFT calculations at ωB97XD/DZP-DKH level of theory confirmed the non-covalent nature of these interactions.

Bardina E.E. , Makotchenko E.V. , Birin K.P. , Baidina I.A. , Sukhikh T.S. , Novikov A.S. , Gorbunova Y.G. , Tsivadze A.Y. , Gushchin A.L.
Noncovalent interactions in gold(III) tetrakis(4-butoxyphenyl)porphyrinate structures
CrystEngComm. 2023. V.25. N33. P.4755-4767. DOI: 10.1039/d3ce00428g WOS Scopus OpenAlex

Submitted:	Apr 27, 2023
Accepted:	Jul 21, 2023
Published online:	Jul 21, 2023
Published print:	Oct 20, 2023

Web of science:	WOS:001041530900001
Scopus:	2-s2.0-85168620777
OpenAlex:	W4385152279

DB	Citing
Web of science	6
Scopus	4
OpenAlex	6