DFT study of the adsorption properties and sensitivity of a BN monolayer toward harmful gases.

In this study, we investigate the adsorption of harmful gases - CO, NO, NO, SO, and O molecules - on a BN monolayer using periodic density functional theory. The adsorption energy values for the CO/BN, NO/BN, NO/BN, SO/BN, and O/BN complexes are determined to be -1.96, -1.

Exploring the adsorption behavior of O-containing VOCs in human breath on a BN monolayer using DFT simulations.

We conducted a DFT study of the BN monolayer pairing with the O-containing volatile organic compounds (O-containing VOCs) in exhaled breath, acetone, ethanol, methanol, and formaldehyde. The most stable configuration of O-containing VOCs on the BN sheet is also considered and compared with the adsorbed HO on the desired monolayer. The adsorption energy when both water and O-containing VOC molecules are present shows that the O-containing VOC molecules can be effectively adsorbed on the surface of BN while maintaining stability in the presence of water molecules.

Potential of BO nanocluster for sensing and delivering chlormethine anticancer drug: a DFT study.

In the present research, the adsorption and release of chlormethine (CM) drug on the BO nanocage have been reported in the water media and gas phase at GGA/PBE/DNP computational level. The interaction between BO nanocage and CM drug shows that adsorptions of the chlormethine on BO nanocage for the most stable complexes are - 1.47 to - 1.

First-principles studies on two-dimensional BO adsorbent as a potential drug delivery platform for TEPA anticancer drug.

The remarkable properties of pristine BO nanosheet as a nanocarrier for adsorption and desorption of TEPA anticancer drug for designing potential drug delivery platform were investigated using periodic DFT calculations. We studied the adsorption energy of all stable complexes formed between the drug molecule and BO in gas and aqueous phases along with electronic structure analysis of complexes. Different adsorption configurations were studied for drug/BO complexes, including the interaction of the C atom of the triangular ring, O atom in the TEPA drug with the B atom in BO, and indirect drug interaction the middle of the R1 ring cavity of the BO nanosheet.

Titanium-benzene complex as a molecular oxide adsorbent: a first principles approach.

CO, SO, NO, CO, SO, and NO gas sensing properties of Ti-benzene (CHTi) complex are studied with first principles calculations by analyzing change in structural parameters, electronic properties, and charge transfer. Adsorption of all six oxide molecules on CHTi complex is found to be thermodynamically favorable at ambient conditions. The Gibbs free energy-corrected adsorption energy range for oxide molecules is found be 0.

Toxic volatile organic compounds sensing by AlC monolayer: A first-principles outlook.

Adsorption and detection performance of two-dimensional AlC monolayer for four toxic volatile organic compounds (VOCs) viz. acetaldehyde, ethylene oxide, vinyl chloride, and benzene are investigated using first-principles calculations based on the periodic density functional theory. The band gap of AlC nanosheet is changed substantially from 0.

The potential application of borazine (BN)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study.

In this research, borazine-doped nanographene (BNG) decorated with halides as the anode material for Li-ion batteries (LIBs) has been investigated by means of first-principles calculations. The calculated adsorption energies of Li/BNG and Li/BNG complexes are - 47.9 kcal/mol and - 25.

Evaluation of one-dimensional potential energy surfaces for prediction of spectroscopic properties of hydrogen bonds in linear bonded complexes.

This work evaluated the reliability of the one-dimensional potential energy surface for calculating the spectroscopic properties (rovibrational constants and rotational line energies) of hydrogen bonds in linear bonded complexes by comparing theoretical results with the corresponding experimental results. For this purpose, two hydrogen bonded complexes were selected: the HCN···HCN homodimer and the HCN···HF heterodimer. The one-dimensional potential energy surfaces related to the hydrogen bonds in these complexes were calculated using different computational methods and basis sets.

Tuning of chalcogen bonds by cation-π interactions: cooperative and diminutive effects.

The tunability of Y···N chalcogen bond via formation of a cation-π interaction in ternary complexes M(+)-PhYH-NH3, M(+)-PhYH-NCH, and M(+)-PhCCCN-YHF (M = Li, Na; Y = Se, Te) is investigated at MP2/aug-cc-pVDZ computational level. Our results indicate that the strength of Y···N and cation-π interactions in the ternary complexes depends on the role of the aromatic molecule. That is, a cooperative effect is evident if aromatic molecule acts as the Lewis acid and Lewis base, simultaneously, while a diminutive effect is observed when the aromatic molecule acts only as the Lewis base in both Y···N and cation-π interactions.

Effect of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding: (LiCN)n···ClYF3 and (LiCN)n···YF3Cl (Y = C, Si and n = 1-5) complexes as a working model.

This paper reports results of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding in complexes pairing CF3Cl and SiF3Cl with (LiCN)n complexes, where n varies from 1 to 5. Molecular geometries and stabilization energies of title complexes are calculated at the MP2 level with 6-311++G(d,p) basis set. Cooperative effects are found in terms of structural and energetic properties when lithium, halogen, and tetrel bonds are present in these complexes simultaneously.

Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds.

In the present investigation, we performed a thorough study of potential energy curves, rovibrational spectra, and spectroscopic constants for complexes pairing via dihydrogen bonds. In particular, we dealt with LiH···HX (X = F, CN, CCH, CCF, CCCl) complexes by employing accurate electronic energy calculations at the MP2/aug-cc-pVDZ level of theory. Following this, the Numerov method was applied to solve the nuclear Schrödinger equation, thus obtaining spectroscopic constants and rovibrational spectra.

Mutual influence between anion-π and pnicogen bond interactions: the enhancement of P⋯N and P⋯O interactions by an anion-π bond.

In this work, the interplay between anion-π and pnicogen bond interactions is investigated by ab initio calculations. Cooperative effects are observed in the studied complexes in which anion-π and pnicogen bond interactions coexist. These effects are analyzed in detail in terms of the energetic, geometric, charge-transfer and electron density properties of the complexes.

Mutual influence between conventional and unconventional lithium bonds.

The interplay between conventional and unconventional lithium bonds interactions in NCLi⋯NCLi⋯XCCX and CNLi⋯CNLi⋯XCCX (X=H, F, Cl, Br, OH, CH3, and OCH3) complexes is studied by ab initio calculations. Cooperative effects are observed when Li⋯N(C) and Li⋯π bonds coexist in the same complex. These effects are analyzed in terms of geometric, energetic and electron charge density properties of the complexes.

Theoretical study of the complementarity in halogen-bonded complexes involving nitrogen and halogen as negative sites.

This article analyzes the interplay between X···N and X···X halogen bonds interactions in NCX···NCX···XCH3 complexes, where X=Cl and Br. To better understand the properties of these systems, the corresponding dyads were also studied. These effects are studied theoretically in terms of geometric and energetic features of the complexes, which are computed by ab initio methods.

Characterization of halogen···halogen interactions in crystalline dihalomethane compounds (CH2Cl2, CH2Br2 and CH2I2): a theoretical study.

A theoretical study was performed to examine halogen···halogen (X···X) bonds properties in crystalline dihalomethane CH2X2 compounds (X=Cl, Br and I). MP2/aug-cc-pVTZ calculations reveal that the interaction energies for CH2X2 dimers lie in the range between -3.7 and -9.

Single electron pnicogen bonded complexes.

A theoretical study of the complexes formed by monosubstituted phosphines (XH2P) and the methyl radical (CH3) has been carried out by means of MP2 and CCSD(T) computational methods. Two minima configurations have been obtained for each XH2P:CH3 complex. The first one shows small P-C distances and, in general, large interaction energies.

Hydrogen bond strengthening of cis-trans glyoxal dimers in electronic excited states: a theoretical study.

The second-order approximate coupled-cluster (CC2) method was performed to investigate the excited state hydrogen-bonding properties of Glyoxal (C2H2O2, Gl) dimers. Since the strengthening and weakening of hydrogen bonds can be investigated by monitoring the vibrational absorption spectra of some hydrogen-bonded groups in different electronic states, the infrared spectra of the hydrogen-bonded Gl-Gl complexes in both of the ground state and the S1 electronically excited state are calculated using the MP2/CC2 methods respectively. We demonstrated that the intermolecular hydrogen bond C=O⋯H-C between two glyoxal molecules is significantly strengthened in the electronically excited S1 state upon photoexcitation of the hydrogen-bonded Gl-Gl complexes.

Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects.

This article analyzes the substitution effects on cooperativity between fluorin-centered halogen bonds in NCF · · · NCF · · · NCX and CNF · · · CNF · · · CNX complexes, where X = H, F, Cl, CN, OH, and NH₂. These effects are investigated theoretically in terms of geometric and energetic features of the complexes, which are computed by ab initio methods. The topological analysis, based on the quantum theory of atoms in molecules (QTAIM), is used to characterize the interactions and analyze their enhancement with varying electron density at bond critical points.

Competition and interplay between the lithium bonding and hydrogen bonding: R₃C···HY···LiY and R₃C···LiY···HY triads as a working model (R=H, CH₃; Y=CN, NC).

UMP2 calculations with aug-cc-pVDZ basis set were used to analyze intermolecular interactions in R3C···HY···LiY and R3C···LiY···HY triads (R=H, CH3; Y=CN, NC), which are connected via lithium and hydrogen bonds. To better understand the properties of these systems, the corresponding dyads were also studied. Molecular geometries and binding energies of dyads, and triads were investigated at the UMP2/aug-cc-pVDZ computational level.

Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds.

Pnictogen complexes between nitryl derivatives (NO2X, X = CN, F, Cl, Br, NO2, OH, CCH, and C2H3) and molecules acting as Lewis bases (H2O, H3N, CO, HCN, HNC and HCCH) have been obtained at the MP2/aug-cc-pVTZ computational level. A total of 53 minima have been located. Their energy, geometry, DFT-SAPT energy terms, electronic properties (NBO, AIM, ELF, and NCI) and NMR shieldings have been calculated and analyzed.

A study of donor-acceptor in the charge transfer molecular complexes of some thiacrown ethers with dihalogen molecules by DFT method.

The molecular complexes of 1,3,5-trithiane, (TT), tetrathia-8-crown-4, (TT8C4), and trithia-9-crown-3 , (TT9C3) with dihalogens in the ground state were investigated in the gas and dicholoromethane phases using B3LYP method and 6-31G** and 6-31+G** bases sets. In both TT and TT8C4 complexes, it is predicted that charge transfer takes place from the dihalogen to the thiacrown ether molecule; the magnitude trend of the total CT was ICl > IBr > I2, and Cl2 > Br2 > I2, respectively. There was not such a trend with TT9C3.

Substituent effects on the cooperativity of halogen bonding.

DFT calculations (B97-1) with the 6-31+G(d,p)-LanL2DZdp basis set were used to analyze the intermolecular interactions in 4-Z-Py···XCN···XCN triads (Z = H, F, OH, OCH3, CH3, NH2, NO2, and CN; Py = pyridine; and X = Cl and Br) that are connected by halogen-bond interactions. To understand the properties of the systems better, the corresponding dyads are also studied. Particular attention is given to parameters such as cooperative energy.

Revealing substitution effects on the strength and nature of halogen-hydride interactions: a theoretical study.

A quantum chemistry study was carried out to investigate the strength and nature of halogen bond interactions in HXeH···XCCY complexes, where X = Cl, Br and Y = H, F, Cl, Br, CN, NC, C2H, CH3, OH, SH, NH2. Examination of the electrostatic potentials V(r) of the XCCY molecules reveals that the addition of substituents has a significant effect upon the most positive electrostatic potential on the surface of the interacting halogen atom. We found that the magnitude of atomic charges and multipole moments depends upon the halogen atom X and is rather sensitive to the electron-withdrawing/donating power of the remainder of the molecule.

Cooperative and diminutive interplay between lithium and dihydrogen bonding in F3YLi…NCH…HMH and F3YLi…HMH…HCN triads (Y=C, Si; M=Be, Mg).

The F(3)YLi…NCH…HMH and F(3)YLi…HMH…HCN triads (Y=C, Si; M=Be, and Mg) are connected by lithium and dihydrogen bonds. To understand the properties of the systems better, the corresponding dyads are also studied. Molecular geometries, binding energies, infrared spectra and NMR properties of monomers, dyads, and triads are investigated at the MP2/6-311++G** computational level.

Competition and interplay between σ-hole and π-hole interactions: a computational study of 1:1 and 1:2 complexes of nitryl halides (O2NX) with ammonia.

Quantum calculations at the MP2/cc-pVTZ, MP2/aug-cc-pVTZ, and CCSD(T)/cc-pVTZ levels have been used to examine 1:1 and 1:2 complexes between O(2)NX (X = Cl, Br, and I) with NH(3). The interaction of the lone pair of the ammonia with the σ-hole and π-hole of O(2)NX molecules have been considered. The 1:1 complexes can easily be differentiated using the stretching frequency of the N-X bond.