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Journal articles on the topic 'Hirshfeld surface analysis'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Spackman, Mark A., and Dylan Jayatilaka. "Hirshfeld surface analysis." CrystEngComm 11, no. 1 (2009): 19–32. http://dx.doi.org/10.1039/b818330a.

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2

Rafik, Abdellatif, Hafid Zouihri, and Taoufiq Guedira. "Investigation of Hybrid Organic-Inorganic Dihydrogen Phosphate by Hirshfeld Surface Analysis and Quantum Chemical Analysis." Chemistry & Chemical Technology 17, no. 2 (2023): 244–52. http://dx.doi.org/10.23939/chcht17.02.244.

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This present work undertakes the study of organic-inorganic hybrid material, which has been obtained successfully by an acid-base reaction at room tem-perature and structurally studied by the single crystal X-ray diffraction method. N-(Dicyclopropylmethylamino)-4,5-dihydro-1,3-oxazolium dihydrogenphosphate [10-CN@DP] crystallizes in the triclinic system with the space group P-1. The X-ray structural analysis supported by a Hirshfeld surface analysis of the crystal structure indicates that the most significant contributions to the crystal packing are from H…H (63.3%), H…O/O…H (32.2%) and H…C/C…

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3

Tarahhomi, Atekeh, Mehrdad Pourayoubi, James A. Golen, et al. "Hirshfeld surface analysis of new phosphoramidates." Acta Crystallographica Section B Structural Science Crystal Engineering and Materials 69, no. 3 (2013): 260–70. http://dx.doi.org/10.1107/s2052519213009445.

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4

Ling, Irene, Yatimah Alias, Alexandre N. Sobolev, and Colin L. Raston. "Hirshfeld surface analysis of phosphonium salts." CrystEngComm 12, no. 12 (2010): 4321. http://dx.doi.org/10.1039/c002832k.

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5

Martin, Adam D., Karel J. Hartlieb, Alexandre N. Sobolev, and Colin L. Raston. "Hirshfeld Surface Analysis of Substituted Phenols." Crystal Growth & Design 10, no. 12 (2010): 5302–6. http://dx.doi.org/10.1021/cg1011605.

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6

Novikov, Anton P., Alexey A. Bezdomnikov, Mikhail S. Grigoriev, and Konstantin E. German. "Synthesis, crystal structure and Hirshfeld surface analysis of 2-(perfluorophenyl)acetamide in comparison with some related compounds." Acta Crystallographica Section E Crystallographic Communications 78, no. 1 (2022): 80–83. http://dx.doi.org/10.1107/s2056989021013359.

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The molecular and crystal structures of the title compound, C8H4F5NO, were examined by single-crystal X-ray diffraction and Hirshfeld surface analysis. The title compound was synthesized by a new method at the interface of aqueous solutions of LiOH and pentafluorophenylacetonitrile. In the crystal, hydrogen bonds and π–halogen interactions connect the molecules into double layers. Analysis of the Hirshfeld surface showed that the most important contributions to the crystal packing are made by F...F (30.4%), C...F/F...C (22.9%), O...H/H...O (14.9%), H...F/F...H (14.0%) and H...H (10.2%) contact

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7

Pinto, Camila B., Leonardo H. R. Dos Santos, and Bernardo L. Rodrigues. "Understanding metal–ligand interactions in coordination polymers using Hirshfeld surface analysis." Acta Crystallographica Section C Structural Chemistry 75, no. 6 (2019): 707–16. http://dx.doi.org/10.1107/s2053229619005874.

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Properties related to the size and shape of Hirshfeld surfaces provide insight into the nature and strength of interactions among the building blocks of molecular crystals. In this work, we demonstrate that functions derived from the curvatures of the surface at a point, namely, shape index (S) and curvedness (C), as well as the distances from the surface to the nearest external (d e) and internal (d i) nuclei, can be used to help understand metal–ligand interactions in coordination polymers. The crystal structure of catena-poly[[[(1,10-phenanthroline-κ2 N,N′)copper(II)]-μ-4-nitrophthalato-κ2

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8

Fabbiani, Francesca P. A., Charlotte K. Leech, Kenneth Shankland, et al. "Hirshfeld surface analysis of two bendroflumethiazide solvates." Acta Crystallographica Section C Crystal Structure Communications 63, no. 11 (2007): o659—o663. http://dx.doi.org/10.1107/s0108270107044812.

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9

Wang, J., X. R. Wu, W. P. Wu, J. Q. Liu, and A. Kumar. "Hirshfeld surface analysis of a Zn(II) polymer." Russian Journal of Coordination Chemistry 41, no. 5 (2015): 321–24. http://dx.doi.org/10.1134/s1070328415050085.

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10

Wang, J., X. R. Wu, W. P. Wu, J. Q. Liu, and A. Kumar. "Hirshfeld Surface Analysis of a Zn(II) Polymer." Координационная химия 41, no. 5 (2015): 288–91. http://dx.doi.org/10.7868/s0132344x15050084.

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11

Karaush-Karmazin, Nataliya, Glib Baryshnikov, and Boris Minaev. "Crystal structure and Hirshfeld surfaces analysis of Heterocyclic-and circulenes." MATEC Web of Conferences 355 (2022): 01020. http://dx.doi.org/10.1051/matecconf/202235501020.

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The crystal structure of the new diazatrioxa[9]circulene and tetrahydro-diazatetraoxa[10]circulene which represent the first synthesized representatives of “higher” hetero[n]circulenes with n>8, was analyzed in details. Hirshfeld surface analyses, the dnorm surfaces and two-dimensional fingerprint plots were used to verify the contributions of the different intermolecular interactions within the crystal structure of diazatrioxa[9]circulene and tetrahydro-diazatetraoxa[10]circulene. The Hirshfeld surface analysis of the crystal structure clarifies that the most important contribution for cry

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12

Rafik, Abdellatif, Hafid Zouihri, and Taoufiq Guedira. "One-Dimensional Hydrogen-Bonded N–H…O in the Hybrid Phosphate: Hirshfeld Surface Analysis and DFT Quantum Chemical Calculations." Chemistry & Chemical Technology 15, no. 3 (2021): 359–68. http://dx.doi.org/10.23939/chcht15.03.359.

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In the present work the 3D-supramolecular network is stabilized by N–H…O and O–H…O hydrogen bonds, by O…N interactions involving the organic cation and inorganic anion as checked by Hirshfeld surface analysis. The van der Waals contacts play a key role in the consolidation of the packing of 4-chloro-2-methylanilinium dihydrogenphosphate[4-CMDHP] structure. In order to support experimental results, density functional theory calculations have been performed using B3LYP functional with 3-21 G basis set. All of the obtained theoretical results are in a perfect agreement with the experimental ones.

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13

Anjalin, F. Mary, N. Kanagathara, M. K. Marchewka, and T. Srinivasan. "Structural, Spectroscopic and Hirshfeld Surface Analysis of Anilinium Malonate." Asian Journal of Chemistry 31, no. 4 (2019): 860–72. http://dx.doi.org/10.14233/ajchem.2019.21839.

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The comprehensive elucidation of the crystal structure, vibrational and Hirshfeld surface analysis of new crystalline product anilinium malonate C6H5NH3 +. C3H3O4 – are presented in this communication. Single crystals of anilinium malonate have been grown by the method of slow evaporation at room temperature. Single crystal XRD study has been carried out to study the structural properties of the grown crystal and it reveals that the crystal crystallizes in the monoclinic system with centrosymmetric space group P2(1)/n. Room temperature powder infrared and Raman spectra of the aniline malonic a

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14

Chan, Eric J., Simon Grabowsky, Jack M. Harrowfield, et al. "Hirshfeld surface analysis of crystal packing in aza-aromatic picrate salts." CrystEngComm 16, no. 21 (2014): 4508–38. http://dx.doi.org/10.1039/c4ce00095a.

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15

Singh, Praveen, Ranjeet Kumar, and Ashish Kumar Tewari. "Hydrogen bonding framework in imidazole derivatives: Crystal structure and Hirshfeld surface analysis." European Journal of Chemistry 11, no. 1 (2020): 50–59. http://dx.doi.org/10.5155/eurjchem.11.1.50-59.1945.

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A series of imidazole derivatives (1-3) were synthesized with three component reaction among benzil, ammonium acetate and formaldehyde/aromatic aldehyde at 110 °C without a catalyst and solvent. These synthesized imidazole derivatives have shown intermolecular hydrogen bonding such as N-H···N and O-H···N. The imidazole 1 and 2 exhibited N-H···N intermolecular hydrogen bonding while imidazole 3 exhibited O-H···N intermolecular hydrogen bonding. The hydrogen bonds in imidazoles were studied by X-ray crystallography and Hirshfeld Surface Analysis at dnorm surface which show the visible red spots,

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16

Ozsanlı, H., O. Simsek, O. R. Yılmaz, et al. "SYNTHESIS, CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS, SUPRAMOLECULAR AND COMPUTATIONAL INVESTIGATION OF COMPOUND (E)-4-METHOXY-2-(((2-METHOXY-5-(TRIFLUOROMETHYL) PHENYL)IMINO) METHYL)PHENOL." Журнал структурной химии 65, no. 5 (2024): 126708. http://dx.doi.org/10.26902/jsc_id126708.

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Crystallographic features of synthesized compound (E)-4-methoxy-2-(((2-methoxy-5-(trifluoromethyl)phenyl)imino)methyl)phenol have been investigated with Hirshfeld surface analysis and XRD method. The stability of the crystal packing primarily stemmed from N–H⋯O and C–H⋯O bonding interactions, further fortified by offset π⋯π stacking interactions. To delve into the supramolecular arrangement, Hirshfeld surface analysis was conducted, shedding light on the intricacies of the crystal packing. The synthesized compound's structure was determined through single crystal X-ray diffraction analysis, re

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17

Luger, Peter, Birger Dittrich, Stefan Mebs, Alexandra M. Z. Slawin, and David A. Leigh. "Analysis of two [2]catenanes based on electron densities from invariom refinement and results from DFT calculations." Zeitschrift für Naturforschung B 73, no. 10 (2018): 677–87. http://dx.doi.org/10.1515/znb-2018-0179.

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AbstractCatenanes are of considerable interest as potential building blocks for molecular machines. The simplest [2]catenanes, Hopf links, consist of two macrocycles that are mechanically interlocked. This unusual architecture cannot be opened without breaking at least one covalent bond. Based on these structural characteristics, unusual properties on Hirshfeld or electrostatic potential surfaces could be expected. For a comparison of their structural and electronic properties, the electron densities (EDs) of two [2]catenanes, coded H22 and H4L7 in the original papers, were examined after appl

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18

Stapf, Manuel, Wilhelm Seichter, and Monika Mazik. "Crystal Structure and Hirshfeld Surface Analysis of Hexakis(acetoxymethyl)benzene." Molbank 2025, no. 2 (2025): M2008. https://doi.org/10.3390/m2008.

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Representatives of the hexasubstituted benzene derivatives, also known as hexa-hosts, have been the subject of extensive studies in solution and in the solid state, including the investigation of their ability to act as artificial receptors for various substrates, as well as detailed conformational analyses. In this paper, we describe the X-ray crystal structure of hexakis(acetoxymethyl)benzene (1), a member of the above class of compounds. The molecules of 1 adopt an aaabbb conformation, in which three side-arms point to the same face of the central benzene ring, while the other three point i

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19

Harchani, Ali, Damian Trzybiński, Sylwia Pawlędzio, Krzysztof Woźniak, and Amor Haddad. "The new heteropolyoxometalate compound (C6H8N)5[HAs2Mo6O26(H2O)]·3H2O: crystal structure and Hirshfeld surface analysis." Acta Crystallographica Section C Structural Chemistry 74, no. 10 (2018): 1088–93. http://dx.doi.org/10.1107/s2053229618012317.

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A detailed description of the crystal structure and a Hirshfeld surface analysis of the new heteropolyoxometalate compound (C6H8N)5[HAs2Mo6O26(H2O)]·3H2O are reported. The title compound was synthesized using solution methods and its structure was characterized by single-crystal X-ray diffraction. The investigated compound contains a new [HAs2Mo6O26(H2O)]5−polyanion and crystallizes in the monoclinic space groupP21/c. The crystallographic analysis provided an understanding of the architecture and structural features of the complex crystal lattice and the Hirshfeld surface analysis shed more li

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20

Salieva, Gulrukh, Tursunali Kholikov, Rasul Ya Okmanov, et al. "Synthesis, crystal structure and Hirshfeld surface analysis of 2-[(2,4-dimethylbenzyl)sulfanyl]pyrimidine-4,6-diamine." Acta Crystallographica Section E Crystallographic Communications 81, no. 4 (2025): 328–31. https://doi.org/10.1107/s2056989025002440.

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The title compound, C13H16N4S (DAMP-DMB), was synthesized through the reaction of 2,4-dimethylbenzyl chloride with diaminopyrimidine-thiol. Single-crystal X-ray diffraction analysis confirmed that the compound crystallizes in the monoclinic crystal system, space group P21/c. The asymmetric unit contains a single molecular entity. Structural examination revealed the presence of a dimeric arrangement consolidated by N—H...N hydrogen-bonding interactions. Additionally, Hirshfeld surface analysis indicated that H...H, N...H, C...H, and S...H contacts account for 98.9% of the total intermolecular i

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21

Melvin, Marissa K., Brian W. Skelton, Paul K. Eggers, and Colin L. Raston. "Synthesis, crystallization and Hirshfeld surface analysis of transition metal carboxylate pentapyridines." CrystEngComm 24, no. 1 (2022): 57–69. http://dx.doi.org/10.1039/d1ce01248g.

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Single X-ray diffraction studies and Hirshfeld surface analysis of three transition metal coordination complexes of Py5Me2COOH reveals the ligand's diverse coordination utility and the structure directing effect of the carboxylate moiety.

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22

Vashchenko, Oleksandr, Dmytro Khomenko, Roman Doroshchuk, et al. "Diethyl 2,2'-(1H-1,2,4-Triazole-3,5-diyl)diacetate: Synthesis Strategies, Chemical Behavior, Crystal Structure and Hirshfeld Surface Analysis." Chemistry & Chemical Technology 19, no. 2 (2025): 221–28. https://doi.org/10.23939/chcht19.02.221.

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1,2,4-Triazolyl-3,5-diacetic acid ethyl ester was synthesized by condensation of hydrazine hydrate and N-acyl ethyl 3-ethoxy-3-iminopropanoate. Other methods for the synthesis are considered and their comparative analysis is carried out. The molecular structure of the title compound was established by X-ray analysis. Hirshfeld surface analysis was performed to investigate intermolecular interactions.

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23

Ogbeide, K. Osahon, Mujeeb-Ur-Rehman, J. Bodunde Owolabi, Abiodun Falodun, M. Iqbal Choudhary, and Sammer Yousuf. "Crystal structure and Hirshfeld surface analysis of pulcherrin J." Acta Crystallographica Section E Crystallographic Communications 73, no. 10 (2017): 1572–75. http://dx.doi.org/10.1107/s2056989017011239.

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The title compound, C29H36O4[systematic name (4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl cinnamate], a natural diterpene known as pulcherrin J, was isolated from stem barks of medicinally importantCaesalpinia pulcherrima(L.). The crystal structure of pulcherrin J shows it to be composed of a central core of threetrans-fused cyclohexane rings and a near planar five-membered furan ring, along with an axially oriented cinnamate moiety and an hydroxy substituent attached at positions 4a and 5 of the steroid ring s

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24

Guesmi, Afef, Sofian Gatfaoui, Thierry Roisnel, and Houda Marouani. "m-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis." Acta Crystallographica Section E Crystallographic Communications 72, no. 6 (2016): 776–79. http://dx.doi.org/10.1107/s2056989016006940.

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The crystal structure of the title salt {systematic name: [1,3-phenylenebis(methylene)]bis(azanium) sulfate}, C8H14N22+·SO42−, consists of infinite (100) sheets of alternating organic and inorganic entities Them-xylylenediaminium cations are linked to the sulfate anions by N—H...O and asymmetric bifurcated N—H...(O,O) hydrogen bonds, generating a three-dimensional network. A weak C—H...O interaction also occurs. The Hirshfeld surface analysis and the two-dimensional fingerprint maps indicate that the packing is dominated by H...O/O...H and H...H contacts.

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25

Yankova, Rumyana, Milen Dimov, Krasimira Dobreva, and Albena Stoyanova. "Electronic structure, reactivity, and Hirshfeld surface analysis of carvone." Journal of Chemical Research 43, no. 9-10 (2019): 319–29. http://dx.doi.org/10.1177/1747519819863957.

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The density functional theory (at the B3LYP level using 6-311++G(2d,2p) basis set) was used for the investigation of the geometry and electronic properties of the carvone. The electronic properties and chemical activity of the titled compound were investigated by means of several theoretical approaches, molecular electrostatic potential surface, natural bond orbital, and frontier molecular orbital analyses. It was established that the oxygen atom in the structure characterized the electrophilic reactivity; the positive regions are localized on the hydrogen atoms, which can be considered as pos

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26

Alamdar, Amir Hossein, Mehrdad Pourayoubi, Anahid Saneei, Michal Dušek, Monika Kučeráková, and Margarida S. Henriques. "Hirshfeld surface analysis of two new phosphorothioic triamide structures." Acta Crystallographica Section C Structural Chemistry 71, no. 9 (2015): 824–33. http://dx.doi.org/10.1107/s2053229615014527.

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Hirshfeld surfaces and two-dimensional fingerprint plots are used to analyse the intermolecular interactions in two new phosphorothioic triamide structures, namelyN,N′,N′′-tris(3,4-dimethylphenyl)phosphorothioic triamide acetonitrile hemisolvate, P(S)[NHC6H3-3,4-(CH3)2]3·0.5CH3CN or C24H30N3PS·0.5CH3CN, (I), andN,N′,N′′-tris(4-methylphenyl)phosphorothioic triamide–3-methylpiperidinium chloride (1/1), P(S)[NHC6H4(4-CH3)]3·[3-CH3-C5H9NH2]+·Cl−or C21H24N3PS·C6H14N+·Cl−, (II). The asymmetric unit of (I) consists of two independent phosphorothioic triamide molecules and one acetonitrile solvent mol

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27

Wardell, James L., Solange M. S. V. Wardell, Mukesh M. Jotani, and Edward R. T. Tiekink. "Racemic mefloquinium chlorodifluoroacetate: crystal structure and Hirshfeld surface analysis." Acta Crystallographica Section E Crystallographic Communications 74, no. 7 (2018): 895–900. http://dx.doi.org/10.1107/s2056989018007703.

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In the racemic title molecular salt, C17H17F6N2O+·C2ClF2O3 − (systematic name: 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium chlorodifluoroacetate), the cation, which is protonated at the piperidine N atom, has the shape of the letter, L, with the piperidin-1-ium group being approximately orthogonal to the quinolinyl residue [the Cq—Cm—Cm–Na (q = quinolinyl; m = methine; a = ammonium) torsion angle is 177.79 (18)°]. An intramolecular, charge-assisted ammonium-N—H...O(hydroxyl) hydrogen bond ensures the hydroxy-O and ammonium-N atoms lie to the same side of the molec

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28

Pourayoubi, Mehrdad, Samad Shoghpour Bayraq, Atekeh Tarahhomi, Marek Nečas, Karla Fejfarová, and Michal Dušek. "Hirshfeld surface analysis of new organotin(IV)-phosphoramide complexes." Journal of Organometallic Chemistry 751 (February 2014): 508–18. http://dx.doi.org/10.1016/j.jorganchem.2013.10.009.

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29

Maniukiewicz, Waldemar, Monika Oracz, and Lesław Sieroń. "Structural characterization and Hirshfeld surface analysis of racemic baclofen." Journal of Molecular Structure 1123 (November 2016): 271–75. http://dx.doi.org/10.1016/j.molstruc.2016.06.041.

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30

Domasevitch, Kostiantyn V., and Anna S. Degtyarenko. "Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane." Acta Crystallographica Section E Crystallographic Communications 76, no. 6 (2020): 807–10. http://dx.doi.org/10.1107/s2056989020005964.

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The title compound, C14H16, exhibits exceptionally weak intermolecular C—H...π hydrogen bonding of the ethynyl groups, with the corresponding H...π separations [2.91 (2) and 3.12 (2) Å] exceeding normal vdW distances. This bonding complements distal contacts of the CH (aliphatic)...π type [H...π = 3.12 (2)–3.14 (2) Å] to sustain supramolecular layers. Hirshfeld surface analysis of the title compound suggests a relatively limited significance of the C...H/H...C contacts to the crystal packing (24.6%) and a major contribution from H...H contacts accounting 74.9% to the entire surface.

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31

Bouzian, Younos, Khalid Karrouchi, El Hassane Anouar, Rachid Bouhfid, Suhana Arshad, and El Mokhtar Essassi. "Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate." Acta Crystallographica Section E Crystallographic Communications 75, no. 6 (2019): 912–16. http://dx.doi.org/10.1107/s2056989019007473.

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In the title quinoline derivative, C14H14ClNO3, there is an intramolecular C—H...O hydrogen bond forming an S(6) graph-set motif. The molecule is essentially planar with the mean plane of the ethyl acetate group making a dihedral angle of 5.02 (3)° with the ethyl 6-chloro-2-ethoxyquinoline mean plane. In the crystal, offset π–π interactions with a centroid-to-centroid distance of 3.4731 (14) Å link inversion-related molecules into columns along the c-axis direction. Hirshfeld surface analysis indicates that H...H contacts make the largest contribution (50.8%) to the Hirshfeld surface.

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32

Fatima, Muqudis, Waseeq Ahmad Siddiqui, Muhammad Iqbal Choudhary, et al. "Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies." RSC Advances 14, no. 24 (2024): 16935–44. http://dx.doi.org/10.1039/d4ra02009j.

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33

Tian, Qing, Rong-Rong Yang, Xue-Mei Wu, Li-Jing Min, and Guo-Xiang Sun. "Crystal structure, Hirshfeld surface analysis, energy frameworks, and DFT calculations of 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid." INDIAN JOURNAL OF HETEROCYCLIC CHEMISTRY 35, no. 01 (2025): 69. https://doi.org/10.59467/ijhc.2025.35.69.

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An organic carboxylic acid (1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid) was synthesized. The structure was confirmed by X-ray single crystal diffraction. The title compound exhibited inter-molecular hydrogen bonds of the type C-H..O, O-H..N and C-H..F. Hirshfeld surface analysis showed that the major intermolecular interaction is mainly due to H..H contacts. Furthermore, energy frameworks, and DFT calculations indicated that pyrazole ring and trifluoromethyl group are important for the bioactivity.. KEYWORDS :Pyrazole-4-carboxylic acid, X-ray, DFT calculation, Hirshfeld surface

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34

Odame, F., T. Madanhire, E. C. Hosten, and K. Lobb. "Crystal structure, Hirshfeld surface analysis and computational studies of two benzo[b] [1,4]diazepine derivatives." Журнал структурной химии 64, no. 12 (2023): 119104. http://dx.doi.org/10.26902/jsc_id119104.

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The DFT computational studies, crystal structures and Hirshfeld surface analysis of (E)-4-(2-chlorostyryl)-2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepine (1) and (E)-4-(2-(2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-4-yl)vinyl)phenol (2) have been presented. The compounds crystallized in the monoclinic space group P21/c with 4 molecules in their unit cells each. The experimental and computed bond lengths and bond angles deviated from each other to some extent but also showed good agreement with each other in some cases. Hirshfeld surface analysis of the compounds provided further inf

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35

Singh, Mukta, Rahul Kanaoujiya, and Shekhar Srivastava. "Synthesis, Characterisation and Hirshfeld surface analysis of some Mercury(II) molecular adducts with macrocyclic ligands." Research Journal of Chemistry and Environment 27, no. 4 (2023): 46–57. http://dx.doi.org/10.25303/2704rjce046057.

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Fifteen complexes of Hg(II) of the type [HgX2.L1-5] with macrocyclic ligands derived from 9,10-phenanthren-quinone and different aliphatic diamines NH2(CH2)nNH2 (where n = 2 or 3 or 4 or 5 or 6) have been synthesised and characterised by elemental analysis, molar conductance, Hirshfeld analysis, IR and XPS data. An octahedral geometry was established with diamagnetic nature for each molecular adducts. Hirshfeld surface analysis was utilised to characterise the 3D intermolecular interactions on the crystal surface while fingerprint plots were used to illustrate the 2D interactions. Increasing H

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36

Bakheit, Ahmed H., Hatem A. Abuelizz, and Rashad Al-Salahi. "Hirshfeld Surface Analysis and Density Functional Theory Calculations of 2-Benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one: A Comprehensive Study on Crystal Structure, Intermolecular Interactions, and Electronic Properties." Crystals 13, no. 10 (2023): 1410. http://dx.doi.org/10.3390/cryst13101410.

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This study employs a comprehensive computational analysis of the 2-benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one (ID code: CCDC 834498) to explore its intermolecular interactions, surface characteristics, and crystal structure. Utilizing the Hirshfeld surface technique and Crystal Explorer 17.5, the study maps the Hirshfeld surfaces for a detailed understanding of atom pair close contacts and interaction types. The study also investigates the compound’s electronic and optical characteristics using Frontier Molecular Orbital (FMO) analysis and Global Reactivity Parameters (GRPs). The com

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Małecka, Magdalena, and Elzbieta Budzisz. "A structural framework of biologically active coumarin derivatives: crystal structure and Hirshfeld surface analysis." CrystEngComm 16, no. 29 (2014): 6654–63. http://dx.doi.org/10.1039/c4ce00499j.

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Tan, Sang Loon, See Mun Lee, Peter J. Heard, Nathan R. Halcovitch та Edward R. T. Tiekink. "fac-Acetonitriletricarbonyl(dimethylcarbamodithioato-κ2S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis". Acta Crystallographica Section E Crystallographic Communications 73, № 2 (2017): 213–18. http://dx.doi.org/10.1107/s2056989017000755.

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The title compound, [Re(C3H6NS2)(C2H3N)(CO)3], features an octahedrally coordinated ReIatom within a C3NS2donor set defined by three carbonyl ligands in afacialarrangement, an acetonitrile N atom and two S atoms derived from a symmetrically coordinating dithiocarbamate ligand. In the crystal, dithiocarbamate-methyl-H...O(carbonyl) interactions lead to supramolecular chains along [36-1]; both dithiocarbamate S atoms participate in intramolecular methyl-H...S interactions. Further but weaker acetonitrile-C—H...O(carbonyl) interactions assemble molecules in theabplane. The nature of the supramole

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Chowdhury, B., N. Ch Jana, R. Nandy, P. Brandão, and A. Panja. "IMPACT OF METAL SALTS ON COORDINATION CHEMISTRY OF NICKEL(II) WITH A N3O DONOR SCHIFF BASE LIGAND: SYNTHESIS, STRUCTURES AND HERSHFIELD SURFACE ANALYSIS." Журнал структурной химии 65, no. 10 (2024): 134063. http://dx.doi.org/10.26902/jsc_id134063.

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The key findings and significance of this report is the synthesis and characterization of two mononuclear nickel(II) complexes, [Ni(L)(val)].0.5MeOH (1) and [Ni(HL)2](ClO4)2 (2) derived from a tetradentate Schiff base ligand HL and two different nickel(II) salts. These complexes were thoroughly characterized using techniques such as elemental analysis, IR spectroscopy, single crystal X-ray diffraction, and Hirshfeld surface analysis. The results revealed distinct coordination modes of the ligands in the complexes, leading to different non-covalent interactions and packing arrangements in their

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Pirnazarova, Nasiba, Ubaydullo Yakubov, Sevara Allabergenova, Akmaljon Tojiboev, Kambarali Turgunov, and Burkhon Elmuradov. "Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-dihydroquinazoline-2-carbothioamide." Acta Crystallographica Section E Crystallographic Communications 78, no. 1 (2022): 47–50. http://dx.doi.org/10.1107/s2056989021013116.

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The asymmetric unit of the title compound, C16H13N3OS, comprises two molecules (A and B) with similar conformations that differ mainly in the orientation of the phenyl group relative to the rest of the molecule, as expressed by the Cthioamide—Nthioamide—Cphenyl—Cphenyl torsion angle of 49.3 (3)° for molecule A and of 5.4 (3)° for molecule B. In the crystal, two intermolecular N—H...N hydrogen bonds lead to the formation of a dimer with R 2 2(10) graph-set notation. A Hirshfeld surface analysis revealed that H...H interactions are the most important intermolecular interactions, contributing 40.

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Sosa-Rivadeneyra, Martha V., Perumal Venkatesan, Fermin Flores-Manuel, et al. "Quantitative analysis of intermolecular interactions in cocrystals and a pair of polymorphous cocrystal hydrates from 1,4-dihydroquinoxaline-2,3-dione and 1H-benzo[d]imidazol-2(3H)-one with 2,5-dihydroxy-1,4-benzoquinones: a combined X-ray structural and theoretical analysis." CrystEngComm 22, no. 40 (2020): 6645–60. http://dx.doi.org/10.1039/d0ce01056a.

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Saeed, Aamer, Michael Bolte, Mauricio F. Erben, and Hiram Pérez. "Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis." CrystEngComm 17, no. 39 (2015): 7551–63. http://dx.doi.org/10.1039/c5ce01373a.

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Małecka, Magdalena, Joachim Kusz, Lars Eriksson, Angelika Adamus-Grabicka, and Elżbieta Budzisz. "The relationship between Hirshfeld potential and cytotoxic activity: a study along a series of flavonoid and chromanone derivatives." Acta Crystallographica Section C Structural Chemistry 76, no. 8 (2020): 723–33. http://dx.doi.org/10.1107/s205322962000813x.

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The present study examines a series of six biologically-active flavonoid and chromanone derivatives by X-ray crystal structure analysis: (E)-3-benzylidene-2-phenylchroman-4-one, C22H16O2, I, (E)-3-(4-methylbenzylidene)-2-phenylchroman-4-one, C23H18O2, II, (E)-3-(3-methylbenzylidene)-2-phenylchroman-4-one, C23H18O2, III, (E)-3-(4-methoxybenzylidene)-2-phenylchroman-4-one, C23H18O3, IV, (E)-3-benzylidenechroman-4-one, C16H12O2, V, and (E)-3-(4-methoxybenzylidene)chroman-4-one, C17H14O3, VI. The cytotoxic activities of the presented crystal structures have been determined, together with their int

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Hazra, Dipak K., Monika Mukherjee, Madeleine Helliwell, and Alok K. Mukherjee. "2,4-Dimethyl-1,3-thiazole-5-carboxylic acid: an X-ray structural study at 100 K and Hirshfeld surface analysis." Acta Crystallographica Section C Crystal Structure Communications 68, no. 11 (2012): o452—o455. http://dx.doi.org/10.1107/s010827011204142x.

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The crystal structure of the title thiazolecarboxylic acid derivative, C6H7NO2S, (I), has been determined from single-crystal X-ray analysis at 100 K. In the crystal packing, an interplay of O—H...N and C—H...O hydrogen bonds connects the molecules to formC(6)R22(8) polymeric chains, which are further linkedviaweak C—H...O hydrogen bonds into a two-dimensional supramolecular framework. The relative contributions of different interactions to the Hirshfeld surface in (I) and a few related thiazolecarboxylic acid derivatives indicate that the H...H, N...H and O...H contacts can account for about

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Yadav, Harsh, Nidhi Sinha, and Binay Kumar. "Growth and characterization of piezoelectric benzil single crystals and its application in microstrip patch antenna." CrystEngComm 16, no. 46 (2014): 10700–10710. http://dx.doi.org/10.1039/c4ce01846j.

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Pronina, Anastasia A., Alexandra G. Kutasevich, Mikhail S. Grigoriev, et al. "Crystal structure and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one." Acta Crystallographica Section E Crystallographic Communications 80, no. 9 (2024): 967–72. http://dx.doi.org/10.1107/s2056989024008144.

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This study presents the synthesis, characterization and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one, C19H18Br2N2O. In the title compound, the pyrrolidine ring adopts a distorted envelope configuration. In the crystal, molecules are linked by intermolecular N—H...O, C—H...O and C—H...Br hydrogen bonds, forming a three-dimensional network. In addition, pairs of molecules along the c axis are connected by C—H...π interactions. According to a Hirshfeld surface study, H...H (36.9%), Br...H/H...Br (28.2%) and C...H/H...C (24.3%) interac

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Yu, Shan-Shan, Hai-Rong Zhao, Jian-Han Shi, Hui Zhang, and Hai-Bao Duan. "Synthesis, structure and Hirshfeld surface analysis of a series of novel low melting salts without alkyl groups." CrystEngComm 23, no. 46 (2021): 8150–58. http://dx.doi.org/10.1039/d1ce00933h.

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Cárdenas-Valenzuela, A. Jaquelin, Gerardo González-García, Ramón Zárraga- Nuñez, Herbert Höpfl, José J. Campos-Gaxiola, and Adriana Cruz-Enríquez. "Crystal structure and Hirshfeld surface analysis of 3-cyanophenylboronic acid." Acta Crystallographica Section E Crystallographic Communications 74, no. 4 (2018): 441–44. http://dx.doi.org/10.1107/s2056989018003146.

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In the title compound, C7H6BNO2, the mean plane of the –B(OH)2 group is twisted by 21.28 (6)° relative to the cyanophenyl ring mean plane. In the crystal, molecules are linked by O—H...O and O—H...N hydrogen bonds, forming chains propagating along the [101] direction. Offset π–π and B...π stacking interactions link the chains, forming a three-dimensional network. Hirshfeld surface analysis shows that van der Waals interactions constitute a further major contribution to the intermolecular interactions, with H...H contacts accounting for 25.8% of the surface.

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Rozycka-Sokolowska, Ewa, Bernard Marciniak, Justyna Ławecka, Bogdan Bujnicki, Jozef Drabowicz, and Andrzej Rykowski. "6,6′-Dimethylsulfinyl-2,2′-bipyridine: crystal structure and Hirshfeld surface analysis." Journal of Sulfur Chemistry 34, no. 6 (2013): 651–60. http://dx.doi.org/10.1080/17415993.2013.799165.

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Mairath, Tristan, Annika Schmidt, and Carsten Strohmann. "Crystal structure and Hirshfeld surface analysis of 2-picolyllithium·3thf." Acta Crystallographica Section E Crystallographic Communications 80, no. 1 (2023): 78–82. http://dx.doi.org/10.1107/s2056989023010873.

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In the title compound, (2-methylidene-1,2-dihydropyridinium-κN)tris(tetrahydrofuran-κO)lithium, [Li(C6H6N)(C4H8O)3], the lithium ion adopts a distorted LiNO3 tetrahedral coordination geometry and the 2-picolyl anion adopts its enamido form with the lithium ion lying close to the plane of the pyridine ring. A methylene group of one of the thf ligands is disordered over two orientations. In the crystal, a weak C—H...O interaction generates inversion dimers. A Hirshfeld surface analysis shows that H...H contacts dominate the packing (86%) followed by O...H/H...O and C...H/H...C contacts, which co

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