Analysis Of Bond Lengths Research Articles

Molecular Design and Theoretical Study on Dioxadiazine Energetic Compounds Involving Intramolecular Hydrogen Bonds

ABSTRACTThe high nitrogen and high oxygen content of energetic dioxadiazine compounds makes them exhibit high detonation performance and good stability, showing possible application in both military and civilian fields. Energetic dioxadiazine compounds with intramolecular hydrogen bonds were designed and optimized, while introducing —NH2, —NHNO2, —CH3, —NO2, and —OH as modified groups. The bond order, density, enthalpy of formation, stability, detonation performance and inter/intramolecular interactions were analyzed. Results showed that the skeleton of 1,4,2,6‐dioxadiazine and 1,4,2,5‐dioxadiazine had good stability and symmetrical structure. Analysis of bond length revealed the strong hydrogen bonding between the hydroxyl group and dioxadiazine ring. The introduction of —NH2 and —OH groups proved beneficial in increasing molecular planarity. Bond order analysis, molecular electrostatic potential (ESP) analysis and detonation parameter calculations showed that B5 and C5 have good stability and detonation properties. Crystal structure prediction suggested that B5 would most likely crystallize in monoclinic (P21 space group) while C5 would crystallize in orthorhombic (Pbca space group). Hirshfeld surface analysis indicated strong O···H and N···H interactions for compounds B5 and C5. The above results have a positive promoting effect on obtaining high‐energy dioxadiazine compounds with high stability.

Density Functional Theory Investigation on The Electronic Structure, Properties and IR Spectra of 9,10-Iphenylanthracene

9,10-Diphenylanthracene belong to a class of polymer-based materials featuring a π-bonded molecules (organic semiconductors). We conducted a theoretical investigation into 9,10-DPA in both neutral and ionic states using Density Functional Theory (DFT) implemented in the Gaussian 09 package. The calculations employed B3LYP/6-31+G(d) and B3LYP/6-311++G(d,p) basis sets. The study focused on evaluating structural properties, electronic properties, global chemical reactivity descriptors and IR spectra of 9,10-DPA. These assessments aimed to elucidate the reactivity, stability, and conductivity of this molecule. The results reveal that charging influences the structural, electronic, and global index of the molecule. The analysis of bond lengths and angles emphasized that the following bond length R(C7-H18), R(C8-H19), R(C12-H26) and R(C13-H27) exhibits greater bond energy and strength in both neutral and ionic stats because of having shorter bond length than the remaining regardless of the chosen basis set. In the case of energy gap, the anionic alpha molecular orbital exhibits lower stability of having the lowest energy gap of 1.3679eV, indicating higher reactivity and conductivity among the entire MO and is supported by a higher softness value (1.15eV) and higher chemical potential (1.39eV). The cationic beta molecule exhibited stronger electron-attracting power because of having higher electronegativity (9.00eV), lower chemical potential (-9.00eV) and higher electrophilicity index (36.81eV). The vibrational analysis shows that the anionic molecular state possessed the highest IR absorption which occurred at the frequency of 1346.96cm-1. Overall, the findings underscore the importance of charge state in enhancing the electronic properties and the reactivity of these molecules for various applications in the field of organic electronics.Keywords: 9,10-Diphenylanthracene, ionization potential, electron affinity, global chemical index, infrared spectra, density of state

Enhanced peroxymonosulfate activation for organic decontamination by Ni-doped δ-FeOOH under visible-light assistance

There is an urgent need for efficient and cost-effective methods without secondary pollution to decompose pollutants from contaminated water in the face of severe water pollution caused by the extensive use of synthetic dye in industry. In this work, Ni-doped δ-FeOOH was synthesized using co-precipitation method at room temperature and was applied as the catalyst in a visible-light-assisted peroxymonosulfate system for assessing its catalytic performance in RhB removal. An optimum RhB degradation of 99.5% was achieved after 30 min with the addition of 20 mg of PMS and 60 mg of isomorphic substituted δ-FeOOH at an initial pH value of 7. Through various characterization, degradation experiments and DFT calculation, the enhanced photocatalytic PMS performance of Ni-20 wt% doped δ-FeOOH compared to pure δ-FeOOH can be attributed to higher specific surface area and faster electron transfer, which resulted in the generation of more reactive oxygen species (ROSs), including SO4•-, •OH, O2•- and 1O2, all involved in the abatement of RhB. The possible RhB degradation pathways were inferred based on intermediates detected by liquid chromatograph-mass spectrometer (LC-MS), combined with Fukui indices and the analysis of bond lengths. The toxicity of the intermediates was evaluated using T.E.S.T. software, which proved that the system could effectively reduce the biotoxicity of the parent pollutant RhB.

Stable Mono‐Radical and Triplet Diradicals Based on Allylic Radical‐Embedded All‐Benzenoid Polycyclic Hydrocarbons

AbstractHigh‐spin organic radicals are notable for their unique optical, electronic, and magnetic properties, but synthesizing stable high‐spin systems is challenging due to their inherent reactivity. This study presents a novel strategy for designing stable high‐spin polycyclic hydrocarbons (PHs) by incorporating allylic radical into fused aromatic benzenoid rings. To enhance stability, large steric hindrance groups with a synergistic captodative effect were added to the allylic radical centers. This approach was applied to synthesize derivatives of two open‐shell all‐benzenoid PHs: benzo[fg]tetracene (1) and dibenzo[fg,lm]heptacene (2). Both compounds exhibited excellent stability, with diradical 2 showing a half‐life of up to 17.2 days under ambient conditions. Bond length analysis and theoretical calculations suggest that 1 and 2 predominantly feature Clar's aromatic sextet structures with embedded allylic radicals. Compound 2 was confirmed to have a triplet ground state through DFT calculations and experimental methods, including pulse EPR spectroscopy and SQUID measurements. This work introduces a new design strategy for stable high‐spin hydrocarbons, paving the way for future developments in high‐spin organic materials.

Stable Mono-Radical and Triplet Diradicals Based on Allylic Radical-Embedded All-Benzenoid Polycyclic Hydrocarbons.

High-spin organic radicals are notable for their unique optical, electronic, and magnetic properties, but synthesizing stable high-spin systems is challenging due to their inherent reactivity. This study presents a novel strategy for designing stable high-spin polycyclic hydrocarbons (PHs) by incorporating allylic radical into fused aromatic benzenoid rings. To enhance stability, large steric hindrance groups with a synergistic captodative effect were added to the allylic radical centers. This approach was applied to synthesize derivatives of two open-shell all-benzenoid PHs: benzo[fg]tetracene (1) and dibenzo[fg,lm]heptacene (2). Both compounds exhibited excellent stability, with diradical 2 showing a half-life of up to 17.2 days under ambient conditions. Bond length analysis and theoretical calculations suggest that 1 and 2 predominantly feature Clar's aromatic sextet structures with embedded allylic radicals. Compound 2 was confirmed to have a triplet ground state through DFT calculations and experimental methods, including pulse EPR spectroscopy and SQUID measurements. This work introduces a new design strategy for stable high-spin hydrocarbons, paving the way for future developments in high-spin organic materials.

A Multistep Oxidative Cascade Reaction from a Naphthalenediol-Based Pre-Ligand to a Tetranuclear Perylenequinone-Based FeIII Complex.

We have developed a family of dinuclear complexes using 2,7-disubstituted 1,8-naphthalenediol ligands that bind by molecular recognition to two neighboring phosphate diesters of the DNA backbone with the dinuclear CuII and NiII complexes exhibiting a severe cytotoxicity for human cancer cells. To increase the binding affinity, we intended to synthesize the corresponding dinuclear FeIII complex. Surprisingly, we obtained a tetranuclear FeIII perylene-based complex instead of the expected dinuclear FeIII naphthalene-based complex. In order to establish a rational and reproducible synthesis, we carefully analyzed this reaction. This revealed a multistep oxidative cascade reaction including the pre-coordination of FeII ions in the N3-binding pockets, the Lewis-acid assisted MOM-deprotection of the pre-ligand by the pre-oriented FeII ions, two oxidative aromatic C-C coupling reactions, oxidation of the perylene-based backbone and of FeII to FeIII. The careful analysis of bond lengths, HOMA indices (harmonic oscillation model of aromaticity), FTIR and UV-Vis-NIR spectra supported by DFT calculations reveals the presence of an aromatic 18-electron oxidized perylenequinone ligand backbone. In summary, a multistep cascade reaction involving in total a 10-electron oxidation has been established for the straight-forward synthesis of an unprecedented perylenequinone-based ligand system.

Theoretical study of solvent effects on the white light emission mechanism of single molecule 4-OH-naphthalimide

Organic white light materials fabricated on the basis of single molecules have applied to manufacture the white light-emitting diodes due to their good photostability and relatively simple material preparation. In this work, the different fluorescence emission mechanisms of the NapH1 in n,n-dimethylformamide (DMF) and toluene are investigated to elucidate the process for generating single-molecule near-white-light. From the analysis of bond lengths and electrostatic potential analysis, the intermolecular hydrogen bond can form in DMF instead of in toluene. From the potential energy curves, it is clear that intermolecular proton transfer is not feasible in either DMF or toluene. Frontier molecular orbitals analysis, the dissociation constants and the vertical excitation energies are used to confirm that NapH1 can undergo the deprotonation process in DMF rather than in toluene. Combined with the calculations of the fluorescence values, only the original structure exists stably in toluene which emits blue fluorescence. And the dual fluorescence peaks of NapH1 in DMF are originated from the enol form and the deprotonated form, interacting jointly to emit near-white light. This work contributes to the investigation and advancement for single-molecule organic white luminescent materials.

4]Rhombene: Solution‐Phase Synthesis and Application in Distributed Feedback Lasers With Emission Beyond 830 nm

AbstractGraphene‐like molecules with multiple zigzag edges are emerging as promising gain materials for organic lasers. Their emission wavelengths can vary widely, ranging from visible to near‐infrared (NIR), as the molecular size increases. Specifically, rhombus‐shaped molecular graphenes with two pairs of parallel zigzag edges, known as [n]rhombenes, are excellent candidates for NIR lasers due to their small energy gaps. However, synthesizing large‐size rhombenes with emission beyond 800 nm in solution remains a significant challenge. In this study, we present a straightforward synthesis of an aryl‐substituted [4]rhombene derivative, [4]RB‐Ar, using a method that combines intramolecular radical‐radical coupling with Bi(OTf)3‐mediated cyclization of vinyl ethers. The structure of [4]RB‐Ar was confirmed through X‐ray crystallographic analysis. Bond length analysis and theoretical calculations indicate that aromatic sextets are predominantly localized along the molecule's long axis. Significantly, [4]RB‐Ar demonstrates narrow amplified spontaneous emission at around 834 nm when dispersed in polystyrene thin films. Moreover, solution‐processed distributed feedback lasers employing [4]RB‐Ar as the active gain material display tunable narrow emissions in the range of 830 to 844 nm.

4]Rhombene: Solution-Phase Synthesis and Application in Distributed Feedback Lasers With Emission Beyond 830 nm.

Graphene-like molecules with multiple zigzag edges are emerging as promising gain materials for organic lasers. Their emission wavelengths can vary widely, ranging from visible to near-infrared (NIR), as the molecular size increases. Specifically, rhombus-shaped molecular graphenes with two pairs of parallel zigzag edges, known as [n]rhombenes, are excellent candidates for NIR lasers due to their small energy gaps. However, synthesizing large-size rhombenes with emission beyond 800 nm in solution remains a significant challenge. In this study, we present a straightforward synthesis of an aryl-substituted [4]rhombene derivative, [4]RB-Ar, using a method that combines intramolecular radical-radical coupling with Bi(OTf)3-mediated cyclization of vinyl ethers. The structure of [4]RB-Ar was confirmed through X-ray crystallographic analysis. Bond length analysis and theoretical calculations indicate that aromatic sextets are predominantly localized along the molecule's long axis. Significantly, [4]RB-Ar demonstrates narrow amplified spontaneous emission at around 834 nm when dispersed in polystyrene thin films. Moreover, solution-processed distributed feedback lasers employing [4]RB-Ar as the active gain material display tunable narrow emissions in the range of 830 to 844 nm.

Structural and computational exploration of zwitterionic and quinoidal forms in Schiff base compound

The stable NH-form of the Schiff base compound, (Z)-6-(((4-chlorobenzyl) amino) methylene)-2-hydroxycyclohexa-2,4-dienone was synthesized and characterized by FTIR, SEM, EDAX anlysis and X-ray crystallographic analysis. Structural analysis was carried out to examine the NH-form of the halogen-based Schiff base compound. Additionally, an analysis of bond lengths, based on previously reported NH-forms of other Schiff bases, was conducted to distinguish between the zwitterion and quinoid structures. Further, Hirshfeld surface analysis was performed to visualize and quantify intermolecular interactions, supported by shape index, 2D fingerprint plots, and Enrichment ratio analyzes, highlighting the importance of these interactions. Energy frameworks were established to deepen the understanding of crystal packing through the computation of intermolecular interaction energies. QTAIM analysis was performed to visualize and quantify intramolecular interactions, while Density Functional Theory (DFT) studies elucidated molecular properties such as the HOMO-LUMO energy gap and its derivatives. Evaluation of antibacterial activity against S. aureus was conducted via the disc diffusion assay supplemented by molecular docking studies. This comprehensive approach provides valuable structural insights into the NH-form, as well as molecular and biological aspects of (Z)-6-(((4-chlorobenzyl) amino) methylene)-2-hydroxycyclohexa-2,4-dienone.

Investigation of phase separation mechanism in AlCoCrFeMo0.05Ni2 high-entropy alloy by first-principles calculations

AlCoCrFeMo0.05Ni2 high-entropy alloy (HEA) has great potential for high-temperature applications. However, its FCC matrix will decompose during annealing, which seriously limits its high-temperature applications. Here, the lattice distortion, Gibbs free energy change, phonon spectra, density of states, and bond length distribution of the FCC matrix were calculated by first-principles calculations. The findings indicate that the primary barrier to the formation of a single homogeneous solid solution in the alloy is more closely associated with Gibbs free energy rather than the degree of lattice distortion. The vibration frequency of Al is not in sync with the overall structure, making it prone to desolvation at elevated temperatures. Furthermore, an analysis of bond lengths reveals that the Al–Ni bond length is significantly shorter than the theoretical value, facilitating the formation of a (Ni, Al)-rich phase. In contrast, the longer bond lengths of Al–Cr and Al–Mo facilitate the detachment of Cr and Mo from the (Ni, Al)-rich phase, resulting in the formation of (Cr, Mo)-rich phase. This in-depth investigation sheds light on the phase decomposition mechanism of high-entropy alloys, offering valuable insights for future research in this field.

Conjugated organic ligand enhancing chelating iron-based deep eutectic solvents for catalytic oxidation of hydrogen sulfide

In recent years, non-aqueous iron-based ionic liquid (Fe-IL) desulfurization technology has garnered widespread attention for its avoidance of the excessive oxidation of hydrogen sulfide in aqueous systems. However, the hydrogen bond network in ionic liquids restricts molecular motion, resulting in poor reactivity of Fe-IL. In this work, the chelated Fe-ILs (BmimFeEDTA and BZKFeEDTA) were synthesized and dissolved in PEG200 to construct chelated iron-based deep eutectic solvents (Bm-Fe-DES, BZK-Fe-DES). 1,3-Dimethyl-2-imidazolidinone (DMI), as a conjugated active ligand, was introduced to enhance the catalytic oxidation of H2S by the two Fe-DESs. After five cycles, both Fe-DES/DMI systems exhibited excellent desulfurization and regeneration performance. POM and FT-IR analyses revealed that BZKFeEDTA with a long carbon chain exhibited a more ordered spatial structure, which was more conducive to the cycling of Fe(III) and Fe(II). CV, Py-IR, bond length analysis, and LUMO-HOMO energy gap indicated that DMI weakens the limitation of EDTA to Fe(III) by coordinating with Fe(III), which significantly enhances the catalytic activity of Fe-DES. UV–vis and CPA analysis demonstrated the transfer of π electrons from DMI to the EDTA ligand, facilitating the loss of electrons from [Fe(II)EDTA]2-. Therefore, the two types of chelated iron-based deep eutectic solvents prepared in this work have great application potential in the field of hydrogen sulfide catalytic oxidation.

Design of Metal Sulfide Electrode for Hydrogen Production by Electrolysis

Hydrogen evolution reaction (HER) is the cathodic hydrogen evolution reaction in electrolytic cell, but the hydrogen evolution catalytic properties of electrode materials best remains is the precious metal catalyst, therefore, in order to study the catalytic performance is good, and cheap hydrogen evolution electrode materials has become the research hot spot, metal sulfide can be mixed and with good electrical conductivity is it can be used as a necessary condition for hydrogen evolution electrode, The core theory of this paper is the first principle. By taking metal sulfide as the matrix and doping it with 10 metal group elements, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn, we obtained the configuration of 20 metal sulfide by doping it at two different sites of S atom, and inlaid H atom into metal atom. Then, through the use of software to study its catalytic performance, through the free energy analysis, rate analysis, bond length analysis, density of states analysis, charge analysis method, compared and found the most suitable doping metal element V, thus also determined that metal sulfide can be used as hydrogen evolution electrode through metal doping.

In-silico analysis of ribosome inactivating protein (RIP) of the Cucurbitaceae family.

Ribosome-inactivating proteins (RIPs) are highly active N-glycosidases that depurinate both bacterial and eukaryotic rRNAs, halting protein synthesis during translation. Found in a diverse spectrum of plant species and tissues, RIPs possess antifungal, antibacterial, antiviral, and insecticidal properties linked to plant defense. In this study, we investigated the physiochemical properties of RIP peptides from the Cucurbitaceae family through bioinformatics approaches. Molecular weight, isoelectric point, aliphatic index, extinction coefficient, and secondary structures were analyzed, revealing their hydrophobic nature. The novelty of this work lies in the comprehensive examination of RIPs from the Cucurbitaceae family and their potential therapeutic applications. The study also elucidated the binding interactions of Cucurbitaceae RIPs with key biological targets, including Interleukin-6 (IL-6). Strong hydrogen bond interactions between RIPs and these targets suggest potential for innovative insilico drug design and therapeutic applications, particularly in cancer treatment. Comprehensive analysis of bond lengths using Ligpolt + software provides insights for optimizing molecular interactions, offering a valuable tool for drug design and structural biology studies.

A study on the orbital interactions of [3+2] cycloaddition by means of molecular orbital tracing method

Both synthesis and DFT calculation of [3 + 2] cycloaddition reaction (32CA) of quinolone-5,8‑dione with 1,3-dipole CF3CHN2 are studied. The focus of this work is to study the orbital interactions of this reaction by using molecular orbital tracing (MOT) method. MOT result shows that both quinolone-5,8‑dione and CF3CHN2 use three electrons occupied molecular orbitals (MOs) to interact with each other, and the evolutive courses of the six molecular orbitals of reactants (initial MOs) to six electrons occupied molecular orbitals of product (final MOs) are given in this work. Three of the six initial MOs can evolve as final MOs directly, but rest of them need to go through media orbitals to complete the evolution. Perhaps the role of the media orbitals is to enable the reaction to proceed concertedly. APT charges analysis and changes of bond lengths during the reaction are also afforded in this work, and the result shows that the reaction begins with a nucleophilic attack of CF3CHN2 on quinolone-5,8‑dione. Accompanying with the attack, negative charge transfers from CF3CHN2 to a carbon atom of quinolone-5,8‑dione, then the carbon atom attacks nitrogen atom of CF3CHN2 to complete the cycloaddition. At last, a mechanism and a diagram of the molecular orbital interactions of the reaction are given.

The Pt, Hf dopants in aluminide coating against S impurity: Dependence on grain boundary cohesion and energetic properties

The Pt and Hf additions in aluminide coating can pronouncedly change corrosion resistance against sulfur attack. To provide a comprehensive picture of this issue, by first-principles simulations we study the sulfur-induced embrittlement of ∑5(310)[001] symmetrical tilt grain boundary (STGB) in NiAl, with a focus on roles of Pt, Hf dopants played in sulfur-attacked grain boundary cohesion. The results show that the Hf-doping tends to increase GB combination with larger pre-breaker strength and theoretical tensile strength after sulfur introduction, while Pt-doping hardly makes contribution to the GB mechanical properties. The sulfur-induced embrittlement can be attributed to the charge density depletion and breaking of chemical bonding during stretching process, evaluated by the charge density distributions and bond length analysis. By analyzing the sulfur formation energy at NiAl bulk and NiAl(110) surface, we find that the presence of Pt enhances the energy criterion forming S impurity, while the significant reduction in adsorption energy after Hf-doping results from HfS strong atomic bonding. Alternatively, the existence of Pt decreases probability of S occurrence and becomes the barrier against S invasion. Instead, Hf tightly ‘embraces’ S impurity and impedes its diffusion into depth.

Structure-based screening of sp2 hybridized small donor bridges as donor: acceptor switches for optical and photovoltaic applications: DFT way.

This research aims to investigate the potential of pyrazine-based small donor moieties as donor-acceptor switches for optical and photovoltaic applications. The designed organic dyes have a high light harvesting efficiency (LHE) and can potentially generate significant electrical energy. The study focuses on understanding the structural and electronic properties of these dyes through the analysis of dihedral angles, bond lengths, and energies of frontier molecular orbitals The UV-Vis spectroscopy parameters of the designed organic dyes revealed their absorption characteristics, including transition energies, wavelengths (λmax), and oscillator strengths (f). The photovoltaic properties of the developed organic dyes show a range of values: a range of 0.95-0.99 for LHE and a range of 1.77-33.02 W for maximum power output (Pmax) with the highest value for dye DDP5. For their stabilization energies, their natural bond orbitals had values ranging from 0.56 to 128.48kcal/mol, their E(j)E(i) values from 0.22 to 1.29 a.u, and their Fi,j values from 0.024 to 0.213kcal/mol. Out of all dyes, the DDP5 produced highest push-pull effect and can be good choice for further studies. The design of these novel organic materials for effective and economical solar energy conversion will be aided by evaluating the potential of 5,10-diphenyl-5,10-dihydrophenazine as a donor moiety and determining the structure-property correlations controlling the photovoltaic performance of the compounds.

The curious case of co-planarity in di-nuclear triel complexes: a density functional investigation.

Density functional investigation of intramolecular triel (Tr) bonding present in di-nuclear aryl complexes of group 13 elements having general formula [(Tr)Me2(2,6-(X)2C6H3O)]2 (Tr = B, Al, Ga, In & Tl and X = OMe, OEt, OH, OPh, NH2, SH, Cl, F) has been performed. Conclusive evidence of the concurrent two σ-hole interaction has been provided by analysis of the Tr bond length, interaction energy (ΔE), second order perturbation energy (E2), charge transfer (Δq), quantum theory of atom in molecules (QTAIM) and noncovalent interaction (NCI) plots for 12 complexes. The Tr bond length in the optimized geometry varies from 2.49 to 2.89 Å in Al complexes (1-8) and 2.66 to 2.83 Å in other group 13 element complexes (9-12) at the PBE0-D3 functional. The interaction energy calculation reveals that the co-planar structure of complexes containing Al (1-8) are more stable than their rotamers by 8-15 kcal mol-1, whereas the di-nuclear complexes of other group 13 complexes (9-12) orient in a non-planar pocket structure. This loss of co-planarity reveals the fact that its presence relies on the Tr atom, not the intramolecular Tr bonding, which has a striking impact on the crystal engineering of di-nuclear complexes of Group 13.

Chemical reduction of π-expanded functionalized pentacene: cooperation of side group in alkali metal binding.

Chemical reduction of a vertically expanded pentacene, TIPS-peri-pentacenopentacene (TIPS-PPP), with sodium metal in THF readily afforded a doubly-reduced product isolated as [{Na+(THF)3}2(TIPS-PPP2-)]. Single-crystal X-ray diffraction revealed the formation of a π-complex of TIPS-PPP2- with two {Na+(THF)3} moieties. The sodium ion is coordinated to three C-atoms at the most negatively charged edge sites and at the lateral ethynyl group. The delocalisation of the charge on the ethynyl function is accompanied by its notable elongation (Δ = 0.015 Å) coupled with the contraction of the adjacent single C-C bond (Δ = 0.033 Å). Bond length analysis supported by Harmonic Aromaticity Oscillator Model (HOMA) shows that the dianion can be written with four aromatic sextets in agreement with the Clar representation. Although TIPS-PPP2- has 36 π-electrons (4n), it does not show a global magnetic paratropic response. The rings with the most negative charge density have a very low paratropic response, while the other rings have a low diatropic response. Overall, the dianion is a non-aromatic molecule.

Effect of plumbum on the solidification tendency in ordinary Portland cement clinker and its liquid phase properties

Using industrial solid waste as raw materials to produce cement clinker is an effective way to reduce environmental impact and disposal costs, however, industrial solid waste may have an impact on the sintering and mineral properties of cement clinker. This paper reports on the tendency of plumbum (Pb) ions to solidify within ordinary Portland cement (OPC) clinker and the effect on liquid phase properties. The results of elemental distributions, phase analysis, and density functional theory (DFT) indicate that Pb ions are most likely to enter C4AF by displacing Fe ions. The further analysis of bond order and bond length (BO-BL) and partial density of states (PDOS) showed that the solid solution tendency of Pb in C4AF can be ascribed to the new bond formation efficiency after Pb ions doping. The effect of Pb ions on the liquid phase properties during the calcination of OPC clinker was investigated experimentally. It was found that an increase in the amount of Pb ions doping lead to an earlier generation of the liquid phase, and the reason for this phenomenon can be attributed to the decrease in the elasticity constant of the mixture of Pb-rich and clinker phases formed by Pb ions doping, which leads to a decrease in the melting temperature. These insights into the doping behaviour of Pb ions will provide meaningful information to guide the use of Pb-containing solid waste as an alternative raw material for the synthesis of OPC clinker.