NON-COVALENT INTERATOMIC INTERACTIONS IN TETRAFLUORO-SUBSTITUTED ZINC PHTHALOCYANINE

被引：0

作者：

Nizovtsev, A. S. ^{[1
]}

机构：

[1] Russian Acad Sci, Nikolaev Inst Inorgan Chem, Siberian Branch, Novosibirsk, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2022年 / 63卷 / 12期

关键词：

zinc; fluorine; macroheterocycles; non-covalent interactions; quantum chemistry; ENERGY DECOMPOSITION SCHEME; DOT-FC INTERACTIONS; ELECTRON LOCALIZATION; BASIS-SETS; DENSITY; CYCLOHEXANE; POTENTIALS; BONDS; ATOMS;

D O I：

10.1134/S0022476622120022

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Interatomic interactions in four zinc(II) phthalocyanine tetrafluoro derivatives with substituents in non-peripheral positions are analyzed by quantum chemistry methods. Regions of non-covalent interactions are discovered between HMIDLINE HORIZONTAL ELLIPSISN and FMIDLINE HORIZONTAL ELLIPSISN contacts; the energies of interaction between the corresponding atoms are determined. It is shown that the relative energy of considered compounds increases with the increasing number of short FMIDLINE HORIZONTAL ELLIPSISF contacts.

引用

页码：1923 / 1928

页数：6

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