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Article ; Online: Tetrel Bonding in Anion Recognition

Pradeep R. Varadwaj

Molecules, Vol 27, Iss 8449, p

A First Principles Investigation

2022 Volume 8449

Abstract: Twenty-five molecule–anion complex systems [I 4 Tt···X − ] (Tt = C, Si, Ge, Sn and Pb; X = F, Cl, Br, I and At) were examined using density functional theory (ωB97X-D) and ab initio (MP2 and CCSD) methods to demonstrate the ability of the tetrel atoms in ...

Abstract	Twenty-five molecule–anion complex systems [I 4 Tt···X − ] (Tt = C, Si, Ge, Sn and Pb; X = F, Cl, Br, I and At) were examined using density functional theory (ωB97X-D) and ab initio (MP2 and CCSD) methods to demonstrate the ability of the tetrel atoms in molecular entities, I 4 Tt, to recognize the halide anions when in close proximity. The tetrel bond strength for the [I 4 C···X − ] series and [I 4 Tt···X − ] (Tt = Si, Sn; X = I, At), was weak-to-moderate, whereas that in the remaining 16 complexes was dative tetrel bond type with very large interaction energies and short Tt···X close contact distances. The basis set superposition error corrected interaction energies calculated with the highest-level theory applied, [CCSD(T)/def2-TZVPPD], ranged from −3.0 to −112.2 kcal mol −1 . The significant variation in interaction energies was realized as a result of different levels of tetrel bonding environment between the interacting partners at the equilibrium geometries of the complex systems. Although the ωB97X-D computed intermolecular geometries and interaction energies of a majority of the [I 4 Tt···X − ] complexes were close to those predicted by the highest level of theory, the MP2 results were shown to be misleading for some of these systems. To provide insight into the nature of the intermolecular chemical bonding environment in the 25 molecule–anion complexes investigated, we discussed the charge-density-based topological and isosurface features that emanated from the application of the quantum theory of atoms in molecules and independent gradient model approaches, respectively.
Keywords	tetrel bond ; non-covalent interactions ; weak-to-strong interaction energy ; dative bond formation ; chemical bonding ; anion recognition ; Organic chemistry ; QD241-441
Subject code	541
Language	English
Publishing date	2022-12-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
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Article ; Online: A 2 AgCrBr 6 ( A = K, Rb, Cs) and Cs 2 AgCrX 6 (X = Cl, I) Double Perovskites

Pradeep R. Varadwaj

Nanomaterials, Vol 10, Iss 973, p

A Transition-Metal-Based Semiconducting Material Series with Remarkable Optics

2020 Volume 973

Abstract: With an interest to quest for transition metal-based halogenated double perovskites A BBX 6 as high performance semiconducting materials for optoelectronics, this study theoretically examined the electronic structures, stability, electronic (density of ... ...

Abstract	With an interest to quest for transition metal-based halogenated double perovskites A BBX 6 as high performance semiconducting materials for optoelectronics, this study theoretically examined the electronic structures, stability, electronic (density of states and band structures), transport (effective masses of charge carriers), and optical properties (dielectric function and absorption coefficients, etc . ) of the series A 2 AgCrBr 6 ( A = K, Rb, Cs) using SCAN+ rVV 10. Our results showed that A 2 AgCrBr 6 ( A = Rb, Cs), but not K 2 AgCrBr 6 , has a stable perovskite structure, which was revealed using various traditionally recommended geometry-based indices. Despite this reservation, all the three systems were shown to have similar band structures, density of states, and carrier effective masses of conducting holes and electrons, as well as the nature of the real and imaginary parts of their dielectric function, absorption coefficient, refractive index, and photoconductivity spectra. The small changes observed in any specific property of the series A 2 AgCrBr 6 were due to the changes in the lattice properties driven by alkali substitution at the A site. A comparison with the corresponding properties of Cs 2 AgCrX 6 (X = Cl, I) suggested that halogen substitution at the X-site can not only significantly shift the position of the onset of optical absorption found of the dielectric function, absorption coefficient and refractive spectra of Cs 2 AgCrCl 6 and Cs 2 AgCrI 6 toward the high- and low-energy infrared regions, respectively; but that it is also responsible in modifying their stability, electronic, transport, and optical absorption preferences. The large value of the high frequency dielectric constants—together with the appreciable magnitude of absorption coefficients and refractive indices, small values of effective masses of conducting electrons and holes, and the indirect nature of the bandgap transitions, among others—suggested that cubic A 2 AgCrBr 6 ( A = Rb, Cs) and Cs 2 AgCrCl 6 may likely be a set of optoelectronic materials for subsequent experimental characterizations.
Keywords	halide double perovskites ; effect of chromium ; stability ; DOS and band structures ; transport and optical properties ; DFT studies ; Chemistry ; QD1-999
Subject code	290 ; 535
Language	English
Publishing date	2020-05-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
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Article ; Online: Combined Molecular Dynamics and DFT Simulation Study of the Molecular and Polymer Properties of a Catechol-Based Cyclic Oligomer of Polyether Ether Ketone

Pradeep R. Varadwaj

Polymers, Vol 12, Iss 1054, p

2020 Volume 1054

Abstract: The geometrical, energetic, noncovalent, and material properties of a catechol-based cyclic oligomer of Polyether Ether Ketone (PEEK) called o-PEEK were investigated using Molecular Dynamics (MD) and Density Functional Theory (DFT) simulations. The DFT ( ... ...

Abstract	The geometrical, energetic, noncovalent, and material properties of a catechol-based cyclic oligomer of Polyether Ether Ketone (PEEK) called o-PEEK were investigated using Molecular Dynamics (MD) and Density Functional Theory (DFT) simulations. The DFT (and MD) calculation performed with the PBEsol functional (and COMPASS II force field) gave a density of 1.39 (and 1.36) gcm −3 and a volume of 2744.5 (and 2808.5) cm 3 for o-PEEK and are comparable with the corresponding experimental values of 1.328 gcm −3 and 2884.6 cm 3 , respectively. The absolute values of the glass transition temperature ( T g ) MD simulated using the unit-cell and 2 × 2 × 2 supercell geometries of the o-PEEK system were 424.4 and 428.6 K, respectively. Although these values slightly differ from each other, both are close to the experiment ( T g = 418.2 K). The results of the (charge) density gradient analysis suggest that the supramolecular assembly between the o-PEEK oligomers in the experimentally observed infinite semi-crystal is driven by a wide range of noncovalent interactions. While the individual local interactions between the oligomers were recognized to be weak-to-medium in strength and are theoretically difficult to quantify, the B97-D3/cc-pVTZ level stabilization energy responsible for the formation of each of the five binary complex configurations extracted from the PBEsol relaxed 2 × 2 × 2 supercell geometry of the o-PEEK system was calculated to vary between –3.5 and –33.0 kcal mol −1 .
Keywords	thermoplastic polymer ; to-PEEK ; molecular dynamics and DFT studies ; materials and polymer properties ; noncovalent interactions ; supramolecular assembly ; Organic chemistry ; QD241-441
Subject code	541
Language	English
Publishing date	2020-05-01T00:00:00Z
Publisher	MDPI AG
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Article ; Online: Does Oxygen Feature Chalcogen Bonding?

Pradeep R. Varadwaj

Molecules, Vol 24, Iss 17, p

2019 Volume 3166

Abstract: Using the second-order Møller−Plesset perturbation theory (MP2), together with Dunning’s all-electron correlation consistent basis set aug-cc-pVTZ, we show that the covalently bound oxygen atom present in a series of 21 prototypical monomer molecules ... ...

Abstract	Using the second-order Møller−Plesset perturbation theory (MP2), together with Dunning’s all-electron correlation consistent basis set aug-cc-pVTZ, we show that the covalently bound oxygen atom present in a series of 21 prototypical monomer molecules examined does conceive a positive (or a negative) σ-hole. A σ-hole, in general, is an electron density-deficient region on a bound atom M along the outer extension of the R−M covalent bond, where R is the reminder part of the molecule, and M is the main group atom covalently bonded to R. We have also examined some exemplar 1:1 binary complexes that are formed between five randomly chosen monomers of the above series and the nitrogen- and oxygen-containing Lewis bases in N 2 , PN, NH 3 , and OH 2 . We show that the O-centered positive σ-hole in the selected monomers has the ability to form the chalcogen bonding interaction, and this is when the σ-hole on O is placed in the close proximity of the negative site in the partner molecule. Although the interaction energy and the various other 12 characteristics revealed from this study indicate the presence of any weakly bound interaction between the monomers in the six complexes, our result is strongly inconsistent with the general view that oxygen does not form a chalcogen-bonded interaction.
Keywords	oxygen-centered chalcogen bonding ; sigma-hole intermolecular interactions ; first-principles study ; QTAIM ; NBO ; and RDG analyses ; bonding characterizations ; Organic chemistry ; QD241-441
Subject code	540
Language	English
Publishing date	2019-08-01T00:00:00Z
Publisher	MDPI AG
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Article ; Online: The Tetrel Bond and Tetrel Halide Perovskite Semiconductors

Pradeep R. Varadwaj / Arpita Varadwaj / Helder M. Marques / Koichi Yamashita

International Journal of Molecular Sciences, Vol 24, Iss 6659, p

2023 Volume 6659

Abstract: The ion pairs [Cs + •TtX 3 − ] (Tt = Pb, Sn, Ge; X = I, Br, Cl) are the building blocks of all-inorganic cesium tetrel halide perovskites in 3D, CsTtX 3 , that are widely regarded as blockbuster materials for optoelectronic applications such as in solar ... ...

Abstract	The ion pairs [Cs + •TtX 3 − ] (Tt = Pb, Sn, Ge; X = I, Br, Cl) are the building blocks of all-inorganic cesium tetrel halide perovskites in 3D, CsTtX 3 , that are widely regarded as blockbuster materials for optoelectronic applications such as in solar cells. The 3D structures consist of an anionic inorganic tetrel halide framework stabilized by the cesium cations (Cs + ). We use computational methods to show that the geometrical connectivity between the inorganic monoanions, [TtX 3 − ] ∞ , that leads to the formation of the TtX 6 4− octahedra and the 3D inorganic perovskite architecture is the result of the joint effect of polarization and coulombic forces driven by alkali and tetrel bonds. Depending on the nature and temperature phase of these perovskite systems, the Tt···X tetrel bonds are either indistinguishable or somehow distinguishable from Tt–X coordinate bonds. The calculation of the potential on the electrostatic surface of the Tt atom in molecular [Cs + •TtX 3 − ] provides physical insight into why the negative anions [TtX 3 − ] attract each other when in close proximity, leading to the formation of the CsTtX 3 tetrel halide perovskites in the solid state. The inter-molecular (and inter-ionic) geometries, binding energies, and charge density-based topological properties of sixteen [Cs + •TtX 3 − ] ion pairs, as well as some selected oligomers [Cs + •PbI 3 − ] n ( n = 2, 3, 4), are discussed.
Keywords	tetrel halide perovskites ; DFT calculations ; MESP and QTAIM analyses ; geometries and energetics ; tetrel bond ; alkali bond ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
Subject code	333 ; 290
Language	English
Publishing date	2023-04-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
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Article ; Online: Methylammonium Tetrel Halide Perovskite Ion Pairs and Their Dimers

Pradeep R. Varadwaj / Arpita Varadwaj / Helder M. Marques / Koichi Yamashita

International Journal of Molecular Sciences, Vol 24, Iss 10554, p

The Interplay between the Hydrogen-, Pnictogen- and Tetrel-Bonding Interactions

2023 Volume 10554

Abstract: The structural stability of the extensively studied organic–inorganic hybrid methylammonium tetrel halide perovskite semiconductors, MATtX 3 (MA = CH 3 NH 3 + ... Tt = Ge, Sn, Pb; X = Cl, Br, I), arises as a result of non-covalent interactions between an ... ...

Abstract	The structural stability of the extensively studied organic–inorganic hybrid methylammonium tetrel halide perovskite semiconductors, MATtX 3 (MA = CH 3 NH 3 + Tt = Ge, Sn, Pb; X = Cl, Br, I), arises as a result of non-covalent interactions between an organic cation (CH 3 NH 3 + ) and an inorganic anion (TtX 3 − ). However, the basic understanding of the underlying chemical bonding interactions in these systems that link the ionic moieties together in complex configurations is still limited. In this study, ion pair models constituting the organic and inorganic ions were regarded as the repeating units of periodic crystal systems and density functional theory simulations were performed to elucidate the nature of the non-covalent interactions between them. It is demonstrated that not only the charge-assisted N–H···X and C–H···X hydrogen bonds but also the C–N···X pnictogen bonds interact to stabilize the ion pairs and to define their geometries in the gas phase. Similar interactions are also responsible for the formation of crystalline MATtX 3 in the low-temperature phase, some of which have been delineated in previous studies. In contrast, the Tt···X tetrel bonding interactions, which are hidden as coordinate bonds in the crystals, play a vital role in holding the inorganic anionic moieties (TtX 3 − ) together. We have demonstrated that each Tt in each [CH 3 NH 3 + •TtX 3 − ] ion pair has the capacity to donate three tetrel (σ-hole) bonds to the halides of three nearest neighbor TtX 3 − units, thus causing the emergence of an infinite array of 3D TtX 6 4− octahedra in the crystalline phase. The TtX 4 4− octahedra are corner-shared to form cage-like inorganic frameworks that host the organic cation, leading to the formation of functional tetrel halide perovskite materials that have outstanding optoelectronic properties in the solid state. We harnessed the results using the quantum theory of atoms in molecules, natural bond orbital, molecular electrostatic surface potential and independent gradient models to ...
Keywords	methylammonium tetrel halide perovskites ; ion pair chemistry ; resemblance between the gas and crystalline systems ; charge-assisted hydrogen bonds ; pnictogen bond ; tetrel bond ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
Subject code	290 ; 333
Language	English
Publishing date	2023-06-01T00:00:00Z
Publisher	MDPI AG
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Article ; Online: Chalcogen Bonding in the Molecular Dimers of WCh 2 (Ch = S, Se, Te)

Pradeep R. Varadwaj / Arpita Varadwaj / Helder M. Marques / Koichi Yamashita

International Journal of Molecular Sciences, Vol 23, Iss 1263, p

On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Layered Tungsten Dichalcogenides

2022 Volume 1263

Abstract: Layered two-dimensional transition metal dichalcogenides and their heterostructures are of current interest, owing to the diversity of their applications in many areas of materials nanoscience and technologies. With this in mind, we have examined the ... ...

Abstract	Layered two-dimensional transition metal dichalcogenides and their heterostructures are of current interest, owing to the diversity of their applications in many areas of materials nanoscience and technologies. With this in mind, we have examined the three molecular dimers of the tungsten dichalcogenide series, (WCh 2 ) 2 (Ch = S, Se, Te), using density functional theory to provide insight into which interactions, and their specific characteristics, are responsible for the interfacial/interlayer region in the room temperature 2H phase of WCh 2 crystals. Our calculations at various levels of theory suggested that the Te···Te chalcogen bonding in (WTe 2 ) 2 is weak, whereas the Se···Se and S···S bonding interactions in (WSe 2 ) 2 and (WS 2 ) 2 , respectively, are of the van der Waals type. The presence and character of Ch···Ch chalcogen bonding interactions in the dimers of (WCh 2 ) 2 are examined with a number of theoretical approaches and discussed, including charge-density-based approaches, such as the quantum theory of atoms in molecules, interaction region indicator, independent gradient model, and reduced density gradient non-covalent index approaches. The charge-density-based topological features are shown to be concordant with the results that originate from the extrema of potential on the electrostatic surfaces of WCh 2 monomers. A natural bond orbital analysis has enabled us to suggest a number of weak hyperconjugative charge transfer interactions between the interacting monomers that are responsible for the geometry of the (WCh 2 ) 2 dimers at equilibrium. In addition to other features, we demonstrate that there is no so-called van der Waals gap between the monolayers in two-dimensional layered transition metal tungsten dichalcogenides, which are gapless, and that the (WCh 2 ) 2 dimers may be prototypes for a basic understanding of the physical chemistry of the chemical bonding environments associated with the local interfacial/interlayer regions in layered 2H-WCh 2 nanoscale systems.
Keywords	tungsten dichalcogenide dimers ; chalcogen bonding ; energy stability ; natural orbital-based characterizations ; MESP- ; LOL- ; QTAIM- ; RDG- ; IGM- ; and IRI-based analyses ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
Subject code	290
Language	English
Publishing date	2022-01-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
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Article ; Online: The Stibium Bond or the Antimony-Centered Pnictogen Bond

Arpita Varadwaj / Pradeep R. Varadwaj / Helder M. Marques / Koichi Yamashita

International Journal of Molecular Sciences, Vol 23, Iss 4674, p

The Covalently Bound Antimony Atom in Molecular Entities in Crystal Lattices as a Pnictogen Bond Donor

2022 Volume 4674

Abstract: A stibium bond, i.e., a non-covalent interaction formed by covalently or coordinately bound antimony, occurs in chemical systems when there is evidence of a net attractive interaction between the electrophilic region associated with an antimony atom and ... ...

Abstract	A stibium bond, i.e., a non-covalent interaction formed by covalently or coordinately bound antimony, occurs in chemical systems when there is evidence of a net attractive interaction between the electrophilic region associated with an antimony atom and a nucleophile in another, or the same molecular entity. This is a pnictogen bond and are likely formed by the elements of the pnictogen family, Group 15, of the periodic table, and is an inter- or intra-molecular non-covalent interaction. This overview describes a set of illustrative crystal systems that were stabilized (at least partially) by means of stibium bonds, together with other non-covalent interactions (such as hydrogen bonds and halogen bonds), retrieved from either the Cambridge Structure Database (CSD) or the Inorganic Crystal Structure Database (ICSD). We demonstrate that these databases contain hundreds of crystal structures of various dimensions in which covalently or coordinately bound antimony atoms in molecular entities feature positive sites that productively interact with various Lewis bases containing O, N, F, Cl, Br, and I atoms in the same or different molecular entities, leading to the formation of stibium bonds, and hence, being partially responsible for the stability of the crystals. The geometric features, pro-molecular charge density isosurface topologies, and extrema of the molecular electrostatic potential model were collectively examined in some instances to illustrate the presence of Sb-centered pnictogen bonding in the representative crystal systems considered.
Keywords	pnictogen bonding ; antimony as pnictogen bond donor ; non-bonded geometry ; directionality ; crystal structure analysis ; ICSD and CSD database analyses ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2022-04-01T00:00:00Z
Publisher	MDPI AG
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Article ; Online: Chalcogen···Chalcogen Bonding in Molybdenum Disulfide, Molybdenum Diselenide and Molybdenum Ditelluride Dimers as Prototypes for a Basic Understanding of the Local Interfacial Chemical Bonding Environment in 2D Layered Transition Metal Dichalcogenides

Pradeep R. Varadwaj / Helder M. Marques / Arpita Varadwaj / Koichi Yamashita

Inorganics, Vol 10, Iss 11, p

2022 Volume 11

Abstract: An attempt was made, using computational methods, to understand whether the intermolecular interactions in the dimers of molybdenum dichalcogenides MoCh 2 (Ch = chalcogen, element of group 16, especially S, Se and Te) and similar mixed-chalcogenide ... ...

Abstract	An attempt was made, using computational methods, to understand whether the intermolecular interactions in the dimers of molybdenum dichalcogenides MoCh 2 (Ch = chalcogen, element of group 16, especially S, Se and Te) and similar mixed-chalcogenide derivatives resemble the room temperature experimentally observed interactions in the interfacial regions of molybdenites and their other mixed-chalcogen derivatives. To this end, MP2(Full)/def2-TVZPPD level electronic structure calculations on nine dimer systems, including (MoCh 2 ) 2 and (MoChCh′ 2 ) 2 (Ch, Ch′ = S, Se and Te), were carried out not only to demonstrate the energetic stability of these systems in the gas phase, but also to reproduce the intermolecular geometrical properties that resemble the interfacial geometries of 2D layered MoCh 2 systems reported in the crystalline phase. Among the six DFT functionals (single and double hybrids) benchmarked against MP2(full), it was found that the double hybrid functional B2PLYPD3 has some ability to reproduce the intermolecular geometries and binding energies. The intermolecular geometries and binding energies of all nine dimers are discussed, together with the charge density topological aspects of the chemical bonding interactions that emerge from the application of the quantum theory of atoms in molecules (QTAIM), the isosurface topology of the reduced density gradient noncovalent index, interaction region indicator and independent gradient model (IGM) approaches. While the electrostatic surface potential model fails to explain the origin of the S···S interaction in the (MoS 2 ) 2 dimer, we show that the intermolecular bonding interactions in all nine dimers examined are a result of hyperconjugative charge transfer delocalizations between the lone-pair on (Ch/Ch′) and/or the π-orbitals of a Mo–Ch/Ch′ bond of one monomer and the d π* anti-bonding orbitals of the same Mo–Ch/Ch′ bond in the second monomer during dimer formation, and vice versa. The HOMO–LUMO gaps calculated with the MN12-L functional were 0.9, ...
Keywords	transition metal dichalcogenides ; chalcogen-centered chalcogen bonding ; nature of non-covalent interactions ; first-principles studies ; geometry ; energy stability ; orbital and charge density analyses ; Inorganic chemistry ; QD146-197
Subject code	541
Language	English
Publishing date	2022-01-01T00:00:00Z
Publisher	MDPI AG
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Article ; Online: The Phosphorus Bond, or the Phosphorus-Centered Pnictogen Bond

Pradeep R. Varadwaj / Arpita Varadwaj / Helder M. Marques / Koichi Yamashita

Molecules, Vol 27, Iss 1487, p

The Covalently Bound Phosphorus Atom in Molecular Entities and Crystals as a Pnictogen Bond Donor

2022 Volume 1487

Abstract: The phosphorus bond in chemical systems, which is an inter- or intramolecular noncovalent interaction, occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a covalently or coordinately bonded ... ...

Abstract	The phosphorus bond in chemical systems, which is an inter- or intramolecular noncovalent interaction, occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a covalently or coordinately bonded phosphorus atom in a molecular entity and a nucleophile in another, or the same, molecular entity. It is the second member of the family of pnictogen bonds, formed by the second member of the pnictogen family of the periodic table. In this overview, we provide the reader with a snapshot of the nature, and possible occurrences, of phosphorus-centered pnictogen bonding in illustrative chemical crystal systems drawn from the ICSD (Inorganic Crystal Structure Database) and CSD (Cambridge Structural Database) databases, some of which date back to the latter part of the last century. The illustrative systems discussed are expected to assist as a guide to researchers in rationalizing phosphorus-centered pnictogen bonding in the rational design of molecular complexes, crystals, and materials and their subsequent characterization.
Keywords	pnictogen bonding ; phosphorus as a pnictogen bond donor ; σ- and π-hole interactions ; bonding modes ; sum of the van der Waals radii concept ; geometry analysis ; Organic chemistry ; QD241-441
Subject code	540
Language	English
Publishing date	2022-02-01T00:00:00Z
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