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Journal articles on the topic 'Lone pair-π interactions'

Author: Grafiati

Published: 4 June 2025

Last updated: 1 August 2025

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1

Silva, Rui F. N., Antônio César S. Sacco, Ignez Caracelli, Julio Zukerman-Schpector та Edward R. T. Tiekink. "Sulfur(lone-pair)…π interactions with FAD in flavoenzymes". Zeitschrift für Kristallographie - Crystalline Materials 233, № 8 (2018): 531–37. http://dx.doi.org/10.1515/zkri-2018-2064.

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AbstractThe interactions of π-systems with lone-pairs of electrons are known and have been described in biological systems, involving lone-pairs derived from metals, metalloids, sulfur, oxygen and nitrogen. This study describes a bibliographic survey of the disulfide-bound sulfur(lone-pair) interactions with π-systems residing in the flavin adenine dinucleotide (FAD) cofactor of oxidoreductase enzymes (flavoenzymes). Thus, of the 172 oxidoreductase enzymes evaluated for gamma-S(lone-pair)…π(FAD) interactions, 96 proteins (56%) exhibited these interactions corresponding; 61% of 350 the constitu

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2

Zukerman-Schpector, Julio, та Edward R. T. Tiekink. "On the role of DMSO-O(lone pair)⋯π(arene), DMSO-S(lone pair)⋯π(arene) and SO⋯π(arene) interactions in the crystal structures of dimethyl sulphoxide (DMSO) solvates". CrystEngComm 16, № 28 (2014): 6398–407. http://dx.doi.org/10.1039/c4ce00305e.

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3

Das, Amrita, Somnath Ray Choudhury, Biswajit Dey та ін. "Supramolecular Assembly of Mg(II) Complexes Directed by Associative Lone Pair−π/π−π/π−Anion−π/π−Lone Pair Interactions". Journal of Physical Chemistry B 114, № 15 (2010): 4998–5009. http://dx.doi.org/10.1021/jp911884x.

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4

Estarellas, Carolina, Antonio Frontera, David Quiñonero та Pere Deyà. "Can lone pair-π and cation-π interactions coexist? A theoretical study". Open Chemistry 9, № 1 (2011): 25–34. http://dx.doi.org/10.2478/s11532-010-0127-7.

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AbstractThe interplay between two important noncovalent interactions involving different aromatic rings is studied by means of ab initio calculations (MP2/6-31++G**) computing the non-additivity energies. In this study we demonstrate the existence of cooperativity effects when cation-π and lone pair-π interactions coexist in the same system. These effects are studied theoretically using energetic and geometric features of the complexes. In addition we use Bader’s theory of atoms-in-molecules and Molecular Interaction Potential with polarization (MIPp) partition scheme to characterize the inter

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5

Yannacone, Seth, Marek Freindorf, Yunwen Tao, Wenli Zou та Elfi Kraka. "Local Vibrational Mode Analysis of π–Hole Interactions between Aryl Donors and Small Molecule Acceptors". Crystals 10, № 7 (2020): 556. http://dx.doi.org/10.3390/cryst10070556.

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11 aryl–lone pair and three aryl–anion π –hole interactions are investigated, along with the argon–benzene dimer and water dimer as reference compounds, utilizing the local vibrational mode theory, originally introduced by Konkoli and Cremer, to quantify the strength of the π –hole interaction in terms of a new local vibrational mode stretching force constant between the two engaged monomers, which can be conveniently used to compare different π –hole systems. Several factors have emerged which influence strength of the π –hole interactions, including aryl substituent effects, the chemical nat

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6

You, Ming-Hua, Xiong Yuan, Xin Fang та Mei-Jin Lin. "Lone pair–π interactions in naphthalene diimide π-acid dyes". Supramolecular Chemistry 27, № 7-8 (2014): 460–64. http://dx.doi.org/10.1080/10610278.2014.984714.

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7

Novotný, Jan, Sophia Bazzi, Radek Marek та Jiří Kozelka. "Lone-pair–π interactions: analysis of the physical origin and biological implications". Physical Chemistry Chemical Physics 18, № 28 (2016): 19472–81. http://dx.doi.org/10.1039/c6cp01524g.

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Lone-pair–π (lp–π) interactions can differ in strength and origin. Water–indole, water–uracil, and chloride–TCB lp–π interactions have very different electrostatic (ES), polarization (POL), charge transfer (CT), and dispersion (DISP) components.

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8

Mohan, Neetha, Cherumuttathu H. Suresh, Anmol Kumar та Shridhar R. Gadre. "Molecular electrostatics for probing lone pair–π interactions". Physical Chemistry Chemical Physics 15, № 42 (2013): 18401. http://dx.doi.org/10.1039/c3cp53379d.

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9

Mooibroek, Tiddo J., Patrick Gamez та Jan Reedijk. "Lone pair–π interactions: a new supramolecular bond?" CrystEngComm 10, № 11 (2008): 1501. http://dx.doi.org/10.1039/b812026a.

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10

Montoro, Teresa, Gloria Tardajos, Andrés Guerrero та ін. "σ-Hole⋯π and lone pair⋯π interactions in benzylic halides". Organic & Biomolecular Chemistry 13, № 22 (2015): 6194–202. http://dx.doi.org/10.1039/c5ob00366k.

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Depending on the relative orientation of the halogen atom and the phenyl ring, the benzylic halides studied show “classical” halogen⋯π bonds as well as intramolecular interactions without σ-hole participation based on n → π* (LP⋯π) interactions.

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11

Liu, Jian-Jun, Yu-Jian Hong, Ying-Fang Guan, Mei-Jin Lin, Chang-Cang Huang та Wen-Xin Dai. "Lone pair–π interaction-induced generation of non-interpenetrated and photochromic cuboid 3-D naphthalene diimide coordination networks". Dalton Transactions 44, № 2 (2015): 653–58. http://dx.doi.org/10.1039/c4dt03124e.

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By imposing the lone pair–π interactions through the addition of lone-pair-bearing molecules, the interpenetration in cuboid 3-D naphthalene diimide coordination networks was prevented and their photochromism was enhanced.

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12

Mondal, Sohidul Islam, Arghya Dey, Saumik Sen, G. Naresh Patwari та Debashree Ghosh. "Spectroscopic and ab initio investigation of 2,6-difluorophenylacetylene–amine complexes: coexistence of C–H⋯N and lone-pair⋯π complexes and intermolecular coulombic decay". Physical Chemistry Chemical Physics 17, № 1 (2015): 434–43. http://dx.doi.org/10.1039/c4cp03445g.

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13

Tan, Sang Loon, See Mun Lee, Kong Mun Lo, A. Otero-de-la-Roza та Edward R. T. Tiekink. "Experimental and computational evidence for a stabilising C–Cl(lone-pair)⋯π(chelate-ring) interaction". CrystEngComm 23, № 1 (2021): 119–30. http://dx.doi.org/10.1039/d0ce01478h.

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14

Liu, Jian-Jun, Ying-Fang Guan, Chen Jiao, Mei-Jin Lin, Chang-Cang Huang, and Wen-Xin Dai. "A panchromatic hybrid crystal of iodoplumbate nanowires and J-aggregated naphthalene diimides with long-lived charge-separated states." Dalton Transactions 44, no. 13 (2015): 5957–60. http://dx.doi.org/10.1039/c4dt03785e.

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15

Molins, E., I. Mata, A. García-Raso та ін. "Anion...π, lone pair...π, and F...F interactions in nucleobase derivatives". Acta Crystallographica Section A Foundations of Crystallography 67, a1 (2011): C600—C601. http://dx.doi.org/10.1107/s0108767311084807.

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16

Nijamudheen, A., Deepthi Jose, A. Shine та Ayan Datta. "Molecular Balances Based on Aliphatic CH−π and Lone-Pair−π Interactions". Journal of Physical Chemistry Letters 3, № 11 (2012): 1493–96. http://dx.doi.org/10.1021/jz300473v.

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17

Savastano, Matteo, Celeste García-Gallarín, María Dolores López de la Torre, Carla Bazzicalupi, Antonio Bianchi та Manuel Melguizo. "Anion-π and lone pair-π interactions with s-tetrazine-based ligands". Coordination Chemistry Reviews 397 (жовтень 2019): 112–37. http://dx.doi.org/10.1016/j.ccr.2019.06.016.

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18

Ke, Hua, Fen Hu, Lingyi Meng, et al. "Ultrastable radical-doped coordination compounds with antimicrobial activity against antibiotic-resistant bacteria." Chemical Communications 56, no. 92 (2020): 14353–56. http://dx.doi.org/10.1039/d0cc06379g.

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Radical-doped coordination compounds—generated as a result of lone pair–π interactions and having a long-lived charge-separated state—display photochromism and broad-spectrum antimicrobial activity, even against multi-drug-resistant bacteria.

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19

Fu, Chen, Guo-Shuai Zhang, Hai-Yu Wang та ін. "Different photochromic properties induced by lone pair–π interactions with varying strengths in two stereocontrolled self-assembly isomeric coordination polymers". CrystEngComm 20, № 42 (2018): 6821–27. http://dx.doi.org/10.1039/c8ce01367e.

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20

Zukerman-Schpector, Julio, Alberto Otero-de-la-Roza, Víctor Luaña та Edward R. T. Tiekink. "Supramolecular architectures based on As(lone pair)⋯π(aryl) interactions". Chemical Communications 47, № 27 (2011): 7608. http://dx.doi.org/10.1039/c1cc11412c.

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21

Mehrotra, Sonam, та Raja Angamuthu. "Janus head type lone pair–π–lone pair and S⋯F⋯S interactions in retaining hexafluorobenzene". CrystEngComm 18, № 23 (2016): 4438–44. http://dx.doi.org/10.1039/c6ce00496b.

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22

Caracelli, Ignez, Ionel Haiduc, Julio Zukerman-Schpector та Edward R. T. Tiekink. "Delocalised antimony(lone pair)- and bismuth-(lone pair)…π(arene) interactions: Supramolecular assembly and other considerations". Coordination Chemistry Reviews 257, № 21-22 (2013): 2863–79. http://dx.doi.org/10.1016/j.ccr.2013.05.022.

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23

Kia, Reza, and Azadeh Kalaghchi. "Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76, no. 3 (2020): 417–26. http://dx.doi.org/10.1107/s2052520620004333.

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A series of new chlorido-tricarbonylrhenium(I) complexes bearing alkyl-substituted diazabutadiene (DAB) ligands, namely N,N′-bis(2,4-dimethylbenzene)-1,4-diazabutadiene (L1), N,N′-bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabutadiene (L2), N,N′-bis(2,4,6-trimethylbenzene)-2,3-dimethyl-1,4-diazabutadiene (L3) and N,N′-bis(2,6-diisopropylbenzene)-1,4-diazabutadiene (L4), were synthesized and investigated. The crystal structures have been fully characterized by X-ray diffraction and spectroscopic methods. Density functional theory, natural bond orbital and non-covalent interaction index method

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24

Mourad, Aboul-fetouh E., та Verena Lehne. "Molecular Complexes of Cyclophanes, Part XVII Charge-Transfer Complexes of [2.2]- and [2.2.2]Paracyclophane-carbamates with π-Acceptors". Zeitschrift für Naturforschung B 42, № 9 (1987): 1147–52. http://dx.doi.org/10.1515/znb-1987-0915.

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Charge-transfer (CT) complexation between some [2.2]- and [2.2.2]paracyclophane-carbamates as donors with 2,3-dichloro-5.6-dicyanobenzoquinone (DDO ) as well as tetracyanoethylene (TCNE) as π-acceptors has been evidenced by VIS. 1H NMR and IR spectroscopy. The site of interaction in the two different donor systems was determined. The results reveal no contribution of the nitrogen lone pair electrons of the carbamate functional group in the CT complexation. and the interaction is mainly of π-π* type. In addition, the existence of the transannular electronic interactions in [2.2]paracyclophane d

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25

Tiekink, Edward R. T., та Julio Zukerman-Schpector. "Pb···π Aryl Interactions as Supramolecular Synthons". Australian Journal of Chemistry 63, № 4 (2010): 535. http://dx.doi.org/10.1071/ch09466.

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A survey of lead (Pb) structures containing Pb···π aryl interactions has been conducted. Such contacts usually lead to zero- or one-dimensional aggregates with rare examples of two- and three-dimensional architectures. The Pb···π aryl interactions are found only in crystal structures containing lead(ii) centres and arise as a result of electron donation of the lead-bound lone pair of electrons to the lowest unoccupied molecular orbital of the accepting aryl ring. The prevalence of Pb···π interactions as a supramolecular synthon is relatively low, occurring in ~3% of all structures containing l

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26

Kawahata, Masatoshi, Masahide Tominaga, Ryota Komatsu, Tadashi Hyodo, and Kentaro Yamaguchi. "Inclusion crystals of V-shaped host molecules having trialkoxybenzene moieties with a carborane or benzoquinone derivative." CrystEngComm 22, no. 44 (2020): 7648–53. http://dx.doi.org/10.1039/d0ce01107j.

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Crystallization of an o-carborane or benzoquinone derivative with adamantane-based molecules possessing pyrogallol derivatives resulted in the formation of inclusion crystals through CH⋯O or lone pair⋯π interactions.

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27

Mikherdov, Alexander S., Svetlana A. Katkova, Alexander S. Novikov, Mariia M. Efremova, Elena Yu Reutskaya, and Mikhail A. Kinzhalov. "(Isocyano group)⋯lone pair interactions involving coordinated isocyanides: experimental, theoretical and CSD studies." CrystEngComm 22, no. 7 (2020): 1154–59. http://dx.doi.org/10.1039/c9ce01741k.

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28

Lu, Zhengliang, Patrick Gamez, Ilpo Mutikainen, Urho Turpeinen та Jan Reedijk. "Supramolecular Assemblies Generated from Both Lone-Pair···π and C−H···π Binding Interactions". Crystal Growth & Design 7, № 9 (2007): 1669–71. http://dx.doi.org/10.1021/cg0704302.

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29

Liu, Jian-Jun, Ying-Fang Guan, Yong Chen, Mei-Jin Lin, Chang-Cang Huang та Wen-Xin Dai. "The impact of lone pair–π interactions on photochromic properties in 1-D naphthalene diimide coordination networks". Dalton Transactions 44, № 39 (2015): 17312–17. http://dx.doi.org/10.1039/c5dt02970h.

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Due to the different lone pair–π interactions between the capped halogen atoms and electron-deficient naphthalene diimide moieties in three isostructural coordination networks, they exhibit different electron-transfer photochromic behaviours upon irradiation.

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30

WERST, D. W. "ChemInform Abstract: Radical Cation Complexes Formed by π-Lone Pair Interactions." ChemInform 23, № 33 (2010): no. http://dx.doi.org/10.1002/chin.199233105.

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31

Pojarová, Michaela, Michal Dušek, Zdeňka Sedláková, and Emanuel Makrlík. "2,17-Dichloro-8,9,10,11-tetrahydro-19H-dibenzo[k,n][1,10,4,7]dioxadiazacyclopentadecine-7,12(6H,13H)-dione." Acta Crystallographica Section E Structure Reports Online 68, no. 6 (2012): o1698—o1699. http://dx.doi.org/10.1107/s1600536812020351.

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In the crystal structure of the title compound, C19H18Cl2N2O4, N—H...O hydrogen bonds link the molecules into infinite chains along the b axis. The structure also features weak C—H...O and C—H...Cl hydrogen bonds and C—H...π and (lone pair)...π interactions [Cl...centroid = 3.5871 (7) Å]. An intramolecular N—H...O bond occurs.

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32

Cheng, Xian, Irina A. Shkel, Kevin O’Connor, and M. Thomas Record. "Experimentally determined strengths of favorable and unfavorable interactions of amide atoms involved in protein self-assembly in water." Proceedings of the National Academy of Sciences 117, no. 44 (2020): 27339–45. http://dx.doi.org/10.1073/pnas.2012481117.

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Folding and other protein self-assembly processes are driven by favorable interactions between O, N, and C unified atoms of the polypeptide backbone and side chains. These processes are perturbed by solutes that interact with these atoms differently than water does. Amide NH···O=C hydrogen bonding and various π-system interactions have been better characterized structurally or by simulations than experimentally in water, and unfavorable interactions are relatively uncharacterized. To address this situation, we previously quantified interactions of alkyl ureas with amide and aromatic compounds,

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33

Kalra, Kanav, Suresh Gorle, Luigi Cavallo, Romina Oliva та Mohit Chawla. "Occurrence and stability of lone pair-π and OH–π interactions between water and nucleobases in functional RNAs". Nucleic Acids Research 48, № 11 (2020): 5825–38. http://dx.doi.org/10.1093/nar/gkaa345.

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Abstract We identified over 1000 instances of water-nucleobase stacking contacts in a variety of RNA molecules from a non-redundant set of crystal structures with resolution ≤3.0 Å. Such contacts may be of either the lone pair-π (lp–π) or the OH–π type, in nature. The distribution of the distances of the water oxygen from the nucleobase plane peaks at 3.5 Å for A, G and C, and approximately at 3.1–3.2 Å for U. Quantum mechanics (QM) calculations confirm, as expected, that the optimal energy is reached at a shorter distance for the lp–π interaction as compared to the OH–π one (3.0 versus 3.5 Å)

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34

Frontera, Antonio, та Antonio Bauzá. "Concurrent aerogen bonding and lone pair/anion–π interactions in the stability of organoxenon derivatives: a combined CSD and ab initio study". Physical Chemistry Chemical Physics 19, № 44 (2017): 30063–68. http://dx.doi.org/10.1039/c7cp06685f.

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We have studied the ability of organoxenon compounds to establish concurrent aerogen bonding and lone pair/anion–π interactions. In addition, NBO and AIM analysis have been carried out to further characterize the interactions discussed herein. Some CSD examples were found, giving reliability to the theoretical results presented.

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35

DiLabio, Gino A., та Erin R. Johnson. "Lone Pair−π and π−π Interactions Play an Important Role in Proton-Coupled Electron Transfer Reactions". Journal of the American Chemical Society 129, № 19 (2007): 6199–203. http://dx.doi.org/10.1021/ja068090g.

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36

Xiao-Ni, Qi, Li-Rong Dang, Wen-Jun Qu, et al. "Phenazine derivatives for optical sensing: a review." Journal of Materials Chemistry C 8, no. 33 (2020): 11308–39. http://dx.doi.org/10.1039/d0tc01401j.

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Phenazine exhibiting an electron-deficient skeleton, lone pair of electrons on nitrogen atoms, and other properties (such as tunable structures, excellent optical performance and proper binding abilities) can effectively sense target ions or molecules via non-covalent interactions, involving hydrogen bonds, anion–π interactions, metal coordination and other weak forces.

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37

Gadre, Shridhar R., Cherumuttathu H. Suresh, and Neetha Mohan. "Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity." Molecules 26, no. 11 (2021): 3289. http://dx.doi.org/10.3390/molecules26113289.

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Following the pioneering investigations of Bader on the topology of molecular electron density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) was taken up by the authors’ groups. Through these studies, MESP topology emerged as a powerful tool for exploring molecular bonding and reactivity patterns. The MESP topology features are mapped in terms of its critical points (CPs), such as bond critical points (BCPs), while the minima identify electron-rich locations, such as lone pairs and π-bonds. The gradient paths of MESP vividly bring out the atoms-in-mol

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38

Abboud, Mohamed, Victor Mamane та Emmanuel Aubert. "Energetic analysis of the molecular packing of 5,5′-dibromo-2,2′-bis[4-(methylsulfanyl)phenyl]-4,4′-bipyridine: the role of π–π and halogen interactions". Acta Crystallographica Section C Crystal Structure Communications 69, № 1 (2012): 56–60. http://dx.doi.org/10.1107/s0108270112048196.

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The crystal packing of the title compound, C24H18Br2N2S2, is rationalized using the PIXEL method, which allows a separation of the intermolecular interaction energy into Coulombic, polarization, dispersion and repulsion contributions. Infinite (\overline{1}01) molecular planes are formed through π–π stacking and other minor interactions, including a Br...S contact, with the σ hole of the Br atom pointing towards the S-atom lone pair. The title compound has crystallographically imposed twofold symmetry, with the twofold axis at the mid-point of the central C—C bond.

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39

Das, Amrita, Somnath Ray Choudhury, Carolina Estarellas та ін. "Supramolecular assemblies involving anion–π and lone pair–π interactions: experimental observation and theoretical analysis". CrystEngComm 13, № 14 (2011): 4519. http://dx.doi.org/10.1039/c0ce00593b.

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40

Colorado-Solís, David, Rodrigo Castro-Ramírez, Francisco Sánchez-Bartéz, Isabel Gracia-Mora, and Norah Barba-Behrens. "Novel Sulfone 2-Aminobenzimidazole Derivatives and Their Coordination Compounds: Contribution of the Ethyl and Phenyl Substituents on Non-Covalent Molecular Interactions; Biological Antiproliferative Activity." Inorganics 11, no. 10 (2023): 392. http://dx.doi.org/10.3390/inorganics11100392.

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New sulfone 2-aminobenzimidazole derivatives were designed and synthesized. Their nickel(II), copper(II), zinc(II), cadmium(II) and mercury(II) compounds were obtained and fully characterized by spectroscopic and analytical techniques. Single crystal X-ray structural analysis was performed in order to study the relevant intra and inter non-covalent interactions, mainly H···π, lone pair···π, and π···π, highlighting the difference between the terminal ethyl and phenyl groups in such interactions. Dimeric and trimeric supramolecular syntons were found for some of these compounds. Additionally, th

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41

Zhang, Xinxin, Wei Liu, Mei Yang, and Zhongyue Li. "The Fabrication and Mechanism of a Crystalline Organic Fluorescent Probe Based on Photoinduced Electron Transfer." Molecules 28, no. 19 (2023): 6774. http://dx.doi.org/10.3390/molecules28196774.

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The response performances of the crystalline organic fluorescence probe are highly dependent on the long-range ordered arrangement of crystalline structure. Herein, a novel organic crystalline fluorescent probe with a high quantum yield was established through the rapid self-assembly of 1,2,4,5-Tetrakis (4-carboxyphenyl) benzene (H4TCPB) and DMF molecules. Each H4TCPB, which connects to four DMF molecules through hydrogen bonds, acts as the structural unit. The building units are packed by π–π, lone pair···π, and lone pair···lone pair interactions to form solid-state crystalline materials. H4T

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42

Fang, Xin, Xiong Yuan, Yan-Bo Song, Jun-Dong Wang та Mei-Jin Lin. "Cooperative lone pair–π and coordination interactions in naphthalene diimide coordination networks". CrystEngComm 16, № 38 (2014): 9090–95. http://dx.doi.org/10.1039/c4ce01233j.

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43

Kozelka, Jiří. "Lone pair–π interactions in biological systems: occurrence, function, and physical origin". European Biophysics Journal 46, № 8 (2017): 729–37. http://dx.doi.org/10.1007/s00249-017-1210-1.

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44

Ma, Ning, Yu Zhang, Baoming Ji, Anmin Tian та Weizhou Wang. "Structural Competition between Halogen Bonds and Lone-Pair⋅⋅⋅π Interactions in Solution". ChemPhysChem 13, № 6 (2012): 1411–14. http://dx.doi.org/10.1002/cphc.201101004.

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45

Pavlakos, Ilias, Tanzeel Arif, Abil E. Aliev, William B. Motherwell, Graham J. Tizzard та Simon J. Coles. "Noncovalent Lone Pair⋅⋅⋅(No-π!)-Heteroarene Interactions: The Janus-Faced Hydroxy Group". Angewandte Chemie International Edition 54, № 28 (2015): 8169–74. http://dx.doi.org/10.1002/anie.201502103.

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46

Pavlakos, Ilias, Tanzeel Arif, Abil E. Aliev, William B. Motherwell, Graham J. Tizzard та Simon J. Coles. "Noncovalent Lone Pair⋅⋅⋅(No-π!)-Heteroarene Interactions: The Janus-Faced Hydroxy Group". Angewandte Chemie 127, № 28 (2015): 8287–92. http://dx.doi.org/10.1002/ange.201502103.

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47

Lane, Joseph R., and Graham C. Saunders. "Theoretical Study of the Structures of 4-(2,3,5,6-Tetrafluoropyridyl)Diphenylphosphine Oxide and Tris(Pentafluorophenyl)Phosphine Oxide: Why Does the Crystal Structure of (Tetrafluoropyridyl)Diphenylphosphine Oxide Have Two Different P=O Bond Lengths?" Molecules 25, no. 12 (2020): 2778. http://dx.doi.org/10.3390/molecules25122778.

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The crystal structure of 4-(2,3,5,6-tetrafluoropyridyl)diphenylphosphine oxide (1) contains two independent molecules in the asymmetric unit. Although the molecules are virtually identical in all other aspects, the P=O bond distances differ by ca. 0.02 Å. In contrast, although tris(pentafluorophenyl)phosphine oxide (2) has a similar crystal structure, the P=O bond distances of the two independent molecules are identical. To investigate the reason for the difference, a density functional theory study was undertaken. Both structures comprise chains of molecules. The attraction between molecules

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48

Lu, Yunxiang, Yingtao Liu, Haiying Li, Xiang Zhu, Honglai Liu та Weiliang Zhu. "Energetic Effects between Halogen Bonds and Anion-π or Lone Pair-π Interactions: A Theoretical Study". Journal of Physical Chemistry A 116, № 10 (2012): 2591–97. http://dx.doi.org/10.1021/jp212522k.

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49

Torubaev, Yury V., Ivan V. Skabitsky, Anton V. Rozhkov, Bartomeu Galmés, Antonio Frontera та Vadim Yu Kukushkin. "Highly polar stacking interactions wrap inorganics in organics: lone-pair–π-hole interactions between the PdO₄ core and electron-deficient arenes". Inorganic Chemistry Frontiers 8, № 23 (2021): 4965–75. http://dx.doi.org/10.1039/d1qi01067k.

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Each PdO4 plane of Pd3(OAc)6 behaved as a 5-center nucleophile (O lone pairs and the dz2-PdII orbital) that interacts with π-donating arenes to afford highly polar circular stacking, where organics wrapped inorganics.

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Pogoda, Dorota, Agnieszka Matera-Witkiewicz, Marcin Listowski, Jan Janczak, and Veneta Videnova-Adrabinska. "The role of different nonspecific interactions and halogen contacts in the crystal structure organization of 5-chloroisatoic anhydride." Acta Crystallographica Section C Structural Chemistry 74, no. 3 (2018): 372–80. http://dx.doi.org/10.1107/s2053229618002280.

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Abstract:

The crystal structure of 6-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione (5-chloroisatoic anhydride), C8H4ClNO3, has been determined and analysed in terms of connectivity and packing patterns. The compound crystallizes in the noncentrosymmetric space groupPna21with one molecule in the asymmetric unit. The role of different weak interactions is discussed with respect to three-dimensional network organization. Molecules are extended into one-dimensional helical arrangements, making use of N—H...O hydrogen bonds and π–π interactions. The helices are further organized into monolayersviaweak C—H.

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