Electrostatic Potential Maps Research Articles

Mutational analyses, pharmacophore-based inhibitor design and in silico validation for Zika virus NS3-helicase

Zika virus is responsible for causing Zika infections and was declared as a public health emergency of international concern in February 2016. The Zika virus NS3-helicase is a viable drug target for the design of inhibitors due to its essential role in the replication of viral genome. The viral RNA is unwound by the NS3-helicase in order to enable the reproduction of viral genome by the NS5 protein. Zika virus infections in humans are being reported for the last 15 years. We have therefore carried out amino acid mutational analyses of NS3-helicase. NS3-helicase has two crucial binding sites: the ATP and RNA binding sites. The cofactor-ATP based pharmacophore was generated for virtual screening of ZINC database using Pharmit server, that is followed by molecular docking and molecular dynamics simulations of potential hits as probable Zika virus NS3-helicase inhibitors at the cofactor binding site. The drug-like properties of the molecules were analysed and, DFT calculations were performed on the five best molecules to reveal their stability in solvent phase compared to gas phase, the HOMO and LUMO and electrostatic potential maps to analyze the electronic and geometric characteristics. These are significant findings towards the discovery of new inhibitors of Zika virus NS3-helicase, a promising drug target to treat the Zika virus infection. Communicated by Ramaswamy H. Sarma

Sulfation of agarose with ammonium sulfamate: A combined experimental and theoretical study

Agarose sulfates are bioactive modified polysaccharides important for application. To obtain the bioactive agarose derivatives and expand the range of their potential use, the modification with some functional groups is needed. Agarose sulfates exhibit the anticoagulant, hypolipidemic, and other-type bioactivity. In this study, different methods for preparation of agarose sulfates using nontoxic ammonium sulfamate are investigated. Several activators and catalysts of the process of sulfation with ammonium sulfamate are examined. It is shown that urea does not significantly activate ammonium sulfamate in the sulfation reaction, while potassium permanganate ensures a sulfur content of up to 13.2 wt% in the synthesized agarose sulfate. When Lewis acids (titanium and aluminum oxides) are used, the sulfur content in agarose sulfates can only reach 7.3 wt%. The catalysts with the Brønsted acid sites used in the synthesis of sulfated agarose can provide sulfur contents of up to 14.6 wt% in it. The incorporation of a sulfate group into the agarose molecule has been confirmed by elemental analysis and Fourier-transform infrared spectroscopy: the absorption bands at 1249 cm‒1 have been observed in the spectra. The X-ray diffraction and atomic force microscopy studies have revealed no ammonium sulfamate inclusions. According to the X-ray diffraction patterns, sulfation of agarose enhances its X-ray amorphism. It has been established from the atomic force microscopy images that the incorporation of a sulfate group into the agarose molecule changes the size of particles on the film surface from 42 to 80 nm. The theoretical examination of initial and sulfated agarose has been carried out within the density functional theory. The molecular geometry, vibration assignments, HOMO‒LUMO, molecular electrostatic potential maps, and electronic properties of the substances have been established by the quantum-chemical calculations in the framework of the density functional theory.

Adsorption of hazardous gases on Cyclo[18]carbon and its analogues

Density functional theory calculations were performed to study the adsorption behavior of hazardous gases (NH3, CO2, CO, and NO) on twelve adsorbents (cyclo[18]carbon (C18) and its analogues Al9N9, B9N9, C6B6N6, C12B3N3, C14B2N2, d-C14B2N2, C16BN, C17Si; cyclo[12]carbon (C12) and its analogues Al6N6 and B6N6). The molecular electrostatic potential (MESP) maps of C18 revealed its polyynic structure with alternating electron-rich and electron-deficient regions. The most negative-valued MESP point (Vmin) indicates that the replacement of carbon atoms of C18/C12 by BN/AlN/Si units increases the electron-rich environment in the molecules. In general, NH3 and CO2 are found to be physisorbed on C18/C12 and its analogues. An important result is that the Vmin of C18/C12 and its analogues is linearly correlated with the NH3 and CO2 adsorption energies. The quantum theory of atoms in molecules (QTAIM) results indicate that the interactions of NH3 and CO2 with C18/C12 and its analogues are non-covalent in nature. In general, CO and NO are found to be chemisorbed on C18/C12 and its analogues. In contrast to the cases of NH3 and CO2 adsorption, the Vmin of C18/C12 and its analogues is generally inversely related to the CO and NO adsorption energies. The QTAIM results indicate the strong covalent character of the bonding for CO/C18, CO/C6B6N6, CO/d-C14B2N2, CO/C12, NO/C18, NO/C17Si, and NO/C12 systems. The adsorption process significantly influenced the chemical potential and/or hardness, especially for CO– and NO-adsorbed C18/C12 and its analogues.

Efficient Approach for the Synthesis of Aryl Vinyl Ketones and Its Synthetic Application to Mimosifoliol with DFT and Autodocking Studies.

An efficient and elegant method was developed for the preparation of substituted phenyl vinyl ketones using low-cost and commercially available ethyl chloroformate and diisopropylethylamine as reagents. This methodology was also applied to the synthesis of natural products such as mimosifoliol and quinolines. Frontier molecular orbital (FMO) studies on mimosifoliol were carried out to understand its chemical reactivity. Electron localization function (ELF) and localized orbital locator (LOL) analysis gave information about localized and delocalized electrons. Reduced density gradient (RDG) analysis gave information on steric, van der Waals, and hydrogen-bonding interactions. Molecular electrostatic potential (MEP) and Fukui functions gave information about nucleophilic and electrophilic attack. Nonlinear optical (NLO) analysis represented the mimosifoliol good NLO material. Molecular docking showed that the mimosifoliol compound had effectively inhibited the aspulvinone dimethylallyltransferase enzyme.

π‐hole driven N⋅⋅⋅O/N⋅⋅⋅π Pnicogen and C⋅⋅⋅O Tetrel Bonding inNitromethane‐Carbonyl Dimers: Comprehensive Study using Matrix Isolation Infrared Spectroscopy and Quantum Chemical Computations

AbstractThe geometries of nitromethane‐carbonyl dimers were investigated comprehensively with formaldehyde, acetaldehyde and acetone as model Lewis bases. Pnicogen bonding involving nitrogen of nitromethane was discerned to be a stabilizing interaction along with hydrogen and tetrel (carbon) bonding interactions in all these dimers. The structures of the dimers generated at low temperatures under isolated conditions were established using infrared spectroscopy with the aid of ab initio and DFT computations. The existence of C−H⋅⋅⋅O hydrogen, O=N⋅⋅⋅O, O=N⋅⋅⋅π pnicogen and O=C⋅⋅⋅O tetrel bonding was asserted from Quantum Theory of Atoms In Molecules (QTAIM), Natural Bond Orbital (NBO), Electrostatic Potential (ESP) mapping and Non‐Covalent Interaction (NCI) analyses. Methyl substitution on formaldehyde results in the instigation of steric effect which was found to have a profound influence on the geometries of heterodimers of nitromethane‐acetaldehyde and nitromethane‐acetone. The plausible role of steric effect on pnicogen and tetrel bonding was probed through the analysis of nature of interactions in these nitromethane‐carbonyl dimer systems.

A step forward in accurate modeling of the electrostatic potential maps of macromolecules

A step forward in accurate modeling of the electrostatic potential maps of macromolecules

A potential nonlinear optical material for crown-porphyrin complexes: Alkali metal doping and transition metal introducing

Crown ethers have inspired the rapid growth of research interest in the design and synthesis of functional materials due to their exceptional affinity for metal. In this work, a fascinating crown-porphyrin (Cr-Pr) complexes were studied with doping alkali metal (potassium, K atom) on the crown ether face and introducing transition metal (zinc, Zn atom) on the porphyrin face. The research reveals that the Cr-Pr complex with doped K and Zn atoms results in significant variations in nonlinear optical (NLO) properties. Interestingly, the crown ether ring with the K atom in the K@Cr-Pr complex leads to a remarkable first hyperpolarizability (βtot). On the contrary, when introducing the Zn atom in porphyrins, the Cr-Pr@Zn complex exhibits no significant change in NLO response. Further, the combination of the K and Zn atoms in crown-porphyrin complex (K@Cr-Pr@Zn) can result in significant enhancement of their NLO characteristics, which is much greater than that of the K@Cr-Pr and the Cr-Pr@Zn complexes. The natural population analysis (NPA) and the molecular electrostatic potential maps (ESP) show that the doping of the K atom regulates effectively charge distribution in the complexes. Moreover, the great βtot value can be further illustrated by their low transition energies and an obvious charge transfer (CT) transition in the main excited states. Therefore, the current work achieves that the NLO properties of crown ether derivatives can be regulated by doping alkali metals in the crown ether ring and provides a theoretical guide for developing high-performance NLO devices.

Exploration of Coumarin Derivative: Experimental and Computational Modeling for Dipole Moment Estimation and Thermal Sensing Application.

The Optical properties of the FBTC (1-((4-((5-chlorobenzo[d]oxazol-2-ylthio)methyl)-1H-1,2,3-triazol-1-yl)methyl)-3H-benzo[f]chromen-3-one) molecule were studied experimentally and theoretically. The spectra of absorption and fluorescence were recorded in various solvents to explore their Solvatochromic behavior and dipole moment at room temperature. To determine the ground and excited state of dipole moment experimentally and theoretically, we employed different Solvatochromic techniques, including microscopic solvent polarity functions developed by Lippert, Bakhshiev, Kawaski-Chamma-Viallet, and Reichardt's, as well as density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. The stability of the excited state dipole moment in FBTC is higher. Using prime functional, FBTC was optimized in its ground state, and its HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital), energies were estimated. These values were then compared with those obtained through cyclic voltammetry. Based on the HOMO and LUMO values given, we calculated the global reactivity parameter and energy gap, which was found to be low at 3.77eV. This study also includes an estimation of electron absorption energies and oscillator strength. Natural population analysis (NPA), Milliken atomic charge, and molecular electrostatic potential (MESP) map are correlated. In addition, FBTC exhibited exceptional physiological temperature sensing behaviour from 20°C -65°C with high relative sensitivity and firm stability. Hence these results confirm that FBTC is a potential candidate for photonic devices and it's also applicable in optical temperature sensing.

Systematic Photophysical Interaction Studies Between Newly Synthesised Oxazole Derivatives and Silver Nanoparticles: Experimental and DFT Approach.

In this study, the photophysical properties of oxazole derivatives such as 5-(furan-2-yl) -4-tosyloxazole (OX-1) and 5-(2-bromothiazol-4-yl)-4-tosyloxazoles (OX-2) were investigated using theoretical and experimental techniques. The ground and excited state dipole moments were empirically obtained utilising the solvatochromic shift technique and several solvatochromic correlations such as Lippert's, Bakhshiev's, KawskiChamma- Viallet's, and solvent polarity equations. The ground state dipole moments, HOMO-LUMO and molecule electrostatic potential map were also computed using ab initio calculations and evaluated using Gaussian 09 W software. Furthermore, spectroscopic interactions between newly synthesised dyes (OX-1 and OX-2) and freshly synthesised silver nanoparticles (size 40nm) were studied. Increased absorbance and widening of absorption spectra for both dyes in the presence of varied quantities of silver nanoparticles show the potential of dye-nanoparticle interactions. Fluorescence quenching has been detected for both dyes in the presence of colloidal silver nanoparticles, indicating dynamic quenching, and a significant overlap between the absorption and emission spectra of the silver nanoparticle reveals that fluorescence quenching is also due to energy transfer.

A Computational (DFT) Study on the Anti-Malarial Drug: Lumefantrine

This study aims to investigate the spectroscopic and structural properties of the compound Lumefantrine, which is important in pharmacology because of its anti-malarial effect. The structural and spectroscopic properties of this molecule, such as bond lengths, bond angles, FT-IR and NMR spectra were handled computationally using a computational chemistry suite: Spar-tan’14. Both HF and DFT methods were used with different basis sets for the calculations. The results calculated by the software were compared to experimental results from the literature. Both computational and experimental results were exhibited as tables. Some calculated results, such as HOMO-LUMO boundary orbitals and electrostatic potential map, were also given as graphics and pictures.

Designing of eight-coordinate manganese(II) complexes as bio-active materials: Synthesis, X-ray crystal structures, spectroscopic, DFT, and molecular docking studies

Two new manganese(II) complexes based on bisaroylhydrazone derivatives: [MnII(L1)2(NO3)2] (1) and [MnII(L2)2(NO3)2] (2) were synthesized via the reaction of manganese (II) nitrate tetrahydrate with bisaroylhydrazone derivative in acetonitrile at room temperature. The synthesized organic ligands and manganese (II) complexes underwent thorough characterization, and their structures were elucidated using various techniques. The X-ray crystallography results confirmed that compounds 1 and 2 are mononuclear manganese (II) complexes, where the Mn(II) ion is eight-fold coordinated within a distorted pseudo-dodecahedral coordination environment. The coordination is achieved through the binding of the metal ion to N and O atoms of two bisaroylhydrazone molecules (bi-dentate ligands) and two nitrate ions. Furthermore, density functional theory (DFT) calculations were conducted to optimize the geometry of the complexes, generate molecular electrostatic potential (MEP) maps, and analyze vibrational spectra. Additionally, time-dependent DFT (TD-DFT) calculations were carried out to investigate their electronic transitions. In order to calculate the structure–activity relationship and binding energies for the most suitable conformation, bond between Mn(II) complexes and enzymes has been examined using molecular modeling software. In addition, in vitro enzyme inhibition and antimicrobial activity have been investigated. Moreover, pharmacokinetics and enzyme kinetic mechanism studies were performed. Molecular docking results suggested that our complexes have a high affinity for binding to the two selected enzymes. Enzymatic kinetics research findings strongly suggested that our molecules are noncompetitive urease inhibitors, suggesting that those substances may be able to withstand significant structural modification regardless of the design of the active site cavity and could be used as a lead candidate for the creation of novel urease inhibitors. Compound 1 showed a competitive inhibition for α-glucosidase enzyme, while compound 2 exhibited a noncompetitive inhibition. Antimicrobial activity study of L1, L2, 1, and 2 against some selected pathogenic bacteria showed good activity with respect to their MIC values. The ADME profile also demonstrated information on the compounds general properties, with some of the examined metrics showing a parameter from the expected range.

Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (CNMIM.PF6) ionic liquid crystal molecules investigated by computational methods.

In this present work, we calculate the electronic, spectroscopic and nonlinear optical properties (NLO) of N-dialkyl-imidazolium hexafluorophosphate (CNMIM.PF6, where N = 10, 12, 14, 16, 18, 20) ionic liquid crystal molecules under the effect of alkyl chain length variation in cation moiety [CNMIM]+ with fixed anion [PF6]-. CONTEXT: The majority of research on ionic liquid crystal to date has been focused on experiments, while theoretical studies on the optical properties of ionic liquid crystal have been extremely rare. Nonlinear phenomena in optical devices have attracted many researchers. Therefore, results of NLO properties may favor facile synthesis and fabrication of novel-type of materials as well as optoelectronic devices. Spectroscopic studies elucidate further insight into ionic liquid crystal behavior. The results demonstrate that variations in alkyl chain length have an impact on the conformers' electrical, spectroscopic, and NLO properties as well as their stability. The stability of ionic liquid crystal molecules increases with increasein the alkyl chain length and the energy band gap range is 6.64-6.29 eV. Understanding ionic liquid crystal's physical behavior requires an understanding of their dipole moments and NLO features, which are covered in this article. The results of NLO characteristics for all ionic liquid crystal molecules show that their first-order hyperpolarizabilities are higher than the reference molecule (urea). METHODS: The electronic (molecular energy band gap, electrostatic potential map, as well as HOMO-LUMO orbitals) and spectroscopic (IR-RAMAN, UV) properties were evaluated with the help of theoretical model at B3LYP/6-31G(d) while the NLO study has been performed using B3LYP and M06-2X with different basis sets 6-31G(d) and 6-311++G(d,p), as implemented in Gaussian09 software.

Estimation of dipole moments by Solvatochromic shift method, spectroscopic analysis of UV–Visible, HOMO-LUMO, ESP map, Mulliken atomic charges, NBO and NLO properties of benzofuran derivative

Solvatochromic shift method has been used to estimate ground state (μg) and excited state (μe) dipole moments of benzofuran derivative (5NFMOT) at room temperature indifferent solvents. This method involves Lippert, Bakhshiev and Kawski-Chamma-Viallet equations. Reichardt microscopic solvent polarity parameter was used to calculate the change in dipole moment. Effect of solvents on absorption and fluorescence spectra was investigated using Kamlet and Catalan's MLR approach. Computational studies of benzofuran derivative were carried out using Gaussian 16. Geometry optimization was performed using DFT method at 6–311++G (d, p)/B3LYP basis set. UV–Visible spectra have been studied by using TD-DFT method for the same basis set. The μg was obtained from DFT method, whereas μe from TD-DFT method. It has been observed that both from experimentally and theoretically the ground state dipole moment is higher than the excited state dipole moment. HOMO-LUMO surfaces and Mulliken atomic charges have been studied in gas phase and solution. Furthermore, 3D plots of electrostatic potential map are used to identify reactive centers such as electrophilic and nucleophilic sites. NBO analysis is helpful to obtain stability and charge delocalization of the title molecule. Polarizablity, and hyper polarizability values were used to study the NLO properties.

Synthesis of New Organoselenium-Based Succinanilic and Maleanilic Derivatives and In Silico Studies as Possible SARS-CoV-2 Main Protease Inhibitors

Herein we report the synthesis of organic selenide-based maleanilic and succinanilic acids in good yields (up to 95%). Their structural identities were elucidated by spectroscopic techniques (e.g., IR, 1H- & 13C-NMR, and MS). The ADMET analysis, molecule electrostatic potential map, DFT, and frontier molecular orbital were used to study the organoselenium compounds’ pharmacokinetics, drug-likeness characteristics, geometries, and chemical and electronic properties. Moreover, a molecular docking tool was employed to investigate the organic selenides’ ability to inhibit the SARS-CoV-2 Mpro target (PDB: 7BFB). Within this context, organic selenides exhibited promising binding affinities to the SARS-CoV-2 Mpro receptor in the following order (12 > 11 > 10 > 9 > 7 > 8). Furthermore, molecular dynamics simulations were also carried out for 200 ns to evaluate the exact behavior of the most active compound (12) within the Mpro binding pocket of SARS-CoV-2 compared with its co-crystallized inhibitor (Co).

Ion selectivity and rotor coupling of the Vibrio flagellar sodium-driven stator unit

Bacteria swim using a flagellar motor that is powered by stator units. Vibrio spp. are highly motile bacteria responsible for various human diseases, the polar flagella of which are exclusively driven by sodium-dependent stator units (PomAB). However, how ion selectivity is attained, how ion transport triggers the directional rotation of the stator unit, and how the stator unit is incorporated into the flagellar rotor remained largely unclear. Here, we have determined by cryo-electron microscopy the structure of Vibrio PomAB. The electrostatic potential map uncovers sodium binding sites, which together with functional experiments and molecular dynamics simulations, reveal a mechanism for ion translocation and selectivity. Bulky hydrophobic residues from PomA prime PomA for clockwise rotation. We propose that a dynamic helical motif in PomA regulates the distance between PomA subunit cytoplasmic domains, stator unit activation, and torque transmission. Together, our study provides mechanistic insights for understanding ion selectivity and rotor incorporation of the stator unit of the bacterial flagellum.

Design, Synthesis, Characterization and Computational Studies of Mannich Bases Oxadiazole Derivatives as New Class of Jack Bean Urease Inhibitors.

Mannich bases consisting of 1,3,4-oxadiazole-2-thione (3 a-3 l) bearing various substituents were synthesized and found potent jack bean urease inhibitors. The prepared compounds showed significantly good inhibitory activities with IC50 values from 9.45±0.05 to 267.42±0.23 μM. The compound 3 k containing 4-chlorophenyl (-R) and 4-hydroxyphenyl (-R') was most active with IC50 9.45±0.05 μM followed by 3 e (IC50 22.52±0.15 μM) in which -R was phenyl and -R' was isopropyl group. However, when both -R and -R' were either 4-chlorophenyl groups (3 l) or only -R' was 4-nitrophenyl (3 i), both compounds were found inactive. The detailed binding affinities of the produced compounds with protein were explored through molecular docking and data-supported in-vitro enzyme inhibition profiles. Drug likeness was confirmed by in silico ADME investigations and molecular orbital analysis (HOMO-LUMO) and electrostatic potential maps were got from DFT calculations. ESP maps exposed that there are two potential binding sites with the most positive and most negative parts.

Halogen substituted aurones as potential apoptotic agents: synthesis, anticancer evaluation, molecular docking, ADMET and DFT study

A series of halogen-substituted aurone derivatives (2a-k) were synthesized and evaluated for an anti-proliferative study against NCI 60 cancer cell line panel and showed that most of the compounds predominantly exhibited promising activity against MCF-7. Compound 2e exhibited promising anticancer activity against the MCF-7 cancer cell line with 84.98% percentage growth inhibition in a single dose assay of 10 μM with an IC50 value of 8.157 ± 0.713 μM. In apoptotic assay, the effect of compound 2e on the cell cycle progression indicated that exposure of MCF-7 cells to compound 2e induced a significant disruption in the cell cycle profile including a time-dependent decrease in the cell population at G0/G1 and G2/M phase and arrests the cell cycle at the S phase. In silico, molecular docking ADME and toxicity studies of all compounds were also carried out. The docking study revealed that all the aurone derivatives displayed good docking scores ranging from −7.066 to −8.573. The results of Molecular Electrostatic Potential Mapping (MESP) and Density Functional Theory (DFT) studies of the most active compound 2e and least active compound 2k also favoured the experimental results.

Quantitative Electrostatic Potential Mapping in Dense Polycrystalline Functional Materials and Devices.

Quantitative Electrostatic Potential Mapping in Dense Polycrystalline Functional Materials and Devices.

Multi-scale analysis on the aggregation mechanism of oxygen-rich coal-derived asphaltene molecules

Significant differences exist in the structural features between coal-derived asphaltene and petroleum asphaltene (e.g., the degree of alkylation, aromatic nuclei size, heteroatom content, as well as morphology characteristics). The self-aggregation behavior exhibited by coal tar asphaltene for coal tar processing should be investigated in accordance with the structural characteristics of coal tar asphaltene. In this study, the focus was placed on the effect exerted by oxygen structure format, location and content on the aggregation behavior of asphaltene. The electrostatic potential (ESP) maps, theoretical reactivity parameters, molecular orbitals, dimerization interaction energies, and weak interactions of coal tar asphaltene were determined based on quantum chemistry. The self-aggregation behavior exhibited by coal-derived asphaltene was explored through molecular dynamics simulations. As indicated by the results of this study, the π-π interactions among asphaltenes were enhanced by the heteroatoms embedded in polycyclic aromatic hydrocarbons (PAHs). In the identical oxygen content, the π-π stacking of asphaltenes with five-membered heterocyclic structures turned out to be more intense. The carboxyl and hydroxyl were more likely to form hydrogen bonds, such that the stability of asphaltene aggregates was increased. Furthermore, as indicated by the molecular dynamics simulation results, the oxygen-containing structures far from PAHs exhibited small steric resistance and a higher probability of the formation of hydrogen bonds.

Dispersion-Corrected DFT-D4 Study of the Adsorption of Halobenzenes and 1,3,5-Trihalobenzenes on the Cu(111) Surface─Effect of Sigma Hole Properties.

Halogen bonds, characterized by directionality, tunability, hydrophobicity, and variable sizes, are ideal noncovalent interactions to design and control the formation of self-assembled nanostructures. The specific self-assembly cases formed by the halogen-bonding interaction have been well studied by scanning tunneling microscopy (STM) experiments and density functional theory (DFT) calculations. However, there is a lack of systematic theoretical adsorption studies on halogenated molecules. In this work, the adsorption of halobenzenes and 1,3,5-trihalobenzenes on the Cu(111) surface was examined by dispersion-corrected DFT methods. The adsorption geometries, noncovalent molecule-surface interactions, electronic densities, and electrostatic potential maps were examined for their most stable adsorption sites using the DFT-D4 method. Our calculations revealed that the iodo compounds favor a different adsorption geometry from aryl chlorides and bromides. Down the halogen group (Cl to I), the adsorption energy increases and the distance between the halogen atom and Cu surface decreases, which indicates stronger molecule-surface interactions. This is supported by the changes in the density of states upon adsorption. Noncovalent interaction analysis was also employed to further understand the nature and relative strength of the molecule-surface interactions. Electrostatic potential maps revealed that the positive character of the halogen sigma hole becomes stronger upon adsorption. Thus, surface adsorption of the halogenated molecule will enhance the formation of intermolecular halogen bonds. The present theoretical findings are expected to contribute toward a more comprehensive understanding of halogen bonding on the Cu(111) surface.