322
Volume 5, Issue 10: Special Issue
(EJAR)
ISSN: 2181-2020
MPHAPP
THE 6TH INTERNATIONAL SCIENTIFIC AND PRACTICAL
CONFERENCE
“
MODERN PHARMACEUTICS: ACTUAL
PROBLEMS AND PROSPECTS
”
TASHKENT, OCTOBER 17, 2025
in-academy.uz
HIRSHFELD SURFACE ANALYSIS OF THE CRYSTAL STRUCTURE OF THE
COMPLEX COMPOUND OF Cu (II) NITRATE BASED ON THE 2,5-DI
(METHYLTHIO) -1,3,4-THIADIAZOLE LIGAND
Uzakbergenova G.P.
Dauletbaeva D.
Torambetov B.S.
Kadirova Sh.A.
National University of Uzbekistan, Tashkent city, Republic of Uzbekistan
e-mail: gulmirauzakbergenova88@gmail.com
https://doi.org/10.5281/zenodo.17336913
Relevance:
Currently, the Hirshfeld surface analysis method is widely used to identify
intermolecular interactions in the crystal structure of compounds and to study their impact on the
stability of the crystal lattice. The theoretical data obtained through this method are yielding good
results in studying the practical properties of crystals. Therefore, investigating the structure of this
complex using this method is one of the urgent scientific issues of the research.
Research objective
: To quantitatively and qualitatively determine the molecular interactions
of the copper nitrate complex [CuL
2
(NO
3
)
2
] formed with the ligand 2,5-di (methylthio) -1,3,4-
thiadiazole (L) using Hirshfeld surface analysis of its crystal structure.
Methods and techniques:
Hirshfeld surface analysis was conducted using the Crystal Explorer
17.5 program to visualize the intermolecular interactions in the crystal structure. Two-dimensional
fingerprint plots were calculated as part of this analysis.
On the Hirshfeld surface, points with low impact are colored blue, while colors ranging from
green to red indicate points with high impact.
For the [CuL2 (NO3) 2] molecule, the Hirshfeld surface dnorm was calculated using standard
high surface precision (Figure 1).
Figure 1. (a) Hirschfeld surface of the [CuL
2
(NO
3
)
2
] complex according to dnorm and (b) two-
dimensional fingerprint areas indicating the percentage contributions of all interactions.
According to the results of the analysis of two-dimensional fingerprint region drawings, it was
established that the interactions O∙∙∙H/H∙∙∙O (31.4%), S∙∙∙H/N∙∙∙S (19.7%), H∙∙∙H (11%), make the
largest contribution to the Hirschfeld surface.
Result:
The largest share of the total surface L is represented on the fingerprint map as edged
wings with 31.4% share of total interactions of O∙∙∙H/H∙∙∙O interactions formed as a result of the
interaction of hydrogen atoms in the methyl group with oxygen atoms of neighboring molecules.
The greatest contribution of the influence of O∙∙∙H/H∙∙∙O on the Hirschfeld surface is explained by
the abundance of intermolecular and intramolecular hydrogen bonds. Also, the contribution of the
effects S∙∙∙O/ O...S (3.9%) and N∙∙∙H/H∙∙∙N (3.5%) shows a smaller share (Fig2).
323
Volume 5, Issue 10: Special Issue
(EJAR)
ISSN: 2181-2020
MPHAPP
THE 6TH INTERNATIONAL SCIENTIFIC AND PRACTICAL
CONFERENCE
“
MODERN PHARMACEUTICS: ACTUAL
PROBLEMS AND PROSPECTS
”
TASHKENT, OCTOBER 17, 2025
in-academy.uz
Figure 2. The interaction distances of individual atoms in the crystal structure of the [CuL2
(NO3) 2] complex (two-dimensional fingerprint areas and their relative ratio at the Hirschfeld
surface) were studied.
Conclusion:
It was found that the area of fingerprints in the [CuL
2
(NO
3
)
2
] complex has the
highest interactions O∙∙∙H/H∙∙∙O (31.4%). This affects the stability of the crystalline arrangement of
the molecular structure.
