TY - JOUR

T1 - Structural isomers and vibrational spectrum of tetrafluorosubstituted zinc phthalocyanine

AU - Nizovtsev, A. S.

N1 - Funding Information: This work was funded by the Russian Science Foundation (project No. 21-73-00276). The calculations were performed using resources of the Siberian Supercomputing Centre of SB RAS. Publisher Copyright: © 2022, Pleiades Publishing, Ltd.

PY - 2022/9

Y1 - 2022/9

N2 - Structural parameters and relative Gibbs free energies are calculated by density functional theory methods for four tetrafluoro derivatives of zinc(II) phthalocyanine with substituents in non-peripheral positions. It is established that the least symmetrical isomer exhibits the highest thermodynamic stability under standard conditions. It is shown that the experimental IR spectrum of the studied compound contains contributions from the IR spectra of the corresponding isomers; a theoretical approach for the spectrum simulation is proposed.

AB - Structural parameters and relative Gibbs free energies are calculated by density functional theory methods for four tetrafluoro derivatives of zinc(II) phthalocyanine with substituents in non-peripheral positions. It is established that the least symmetrical isomer exhibits the highest thermodynamic stability under standard conditions. It is shown that the experimental IR spectrum of the studied compound contains contributions from the IR spectra of the corresponding isomers; a theoretical approach for the spectrum simulation is proposed.

KW - fluorine

KW - macroheterocycles

KW - quantum chemistry

KW - vibrational spectra

KW - zinc

UR - http://www.scopus.com/inward/record.url?scp=85139414195&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/dcf1f252-1137-3890-afaa-3876b559feaa/

U2 - 10.1134/S0022476622090104

DO - 10.1134/S0022476622090104

M3 - Article

AN - SCOPUS:85139414195

VL - 63

SP - 1491

EP - 1495

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 9

ER -