CB<sub>6</sub>Al<sup>0/+</sup>: Planar hexacoordinate boron (phB) in the global minimum structure

Das, Prasenjit; Patra, Subrata; Chattaraj, Pratim Kumar

doi:10.1039/d2cp03532d

Cited by 13 publications

(8 citation statements)

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“…39 In another work, we showed that the PESs of CB 6 Al 0/+ clusters have a planar hexacoordinate boron (phB) in the GM structures (Figure 10d). 40 Moreover, the presence of a planar tetracoordinate boron (ptB) in the GM structures of BSi n Ge 4−n + (n = 0−2) clusters (Figure 10e−g) was also reported by us. 41 Other clusters with exotic properties, for example, the reactivity of small boron clusters, 42 their cooperativity, helical-shape spin densities, 43 helical molecular orbitals of conjugated linear molecules, 44 molecular electrides, 45,46 alkalides, 47,48 frustrated Lewis pairs (FLPs), 49,50 hypercoordinated carbon 51,52 and boron clusters, 53 fluxional molecules, 54−56 magic clusters, 57,58 etc., are some of the very interesting molecular groups that can be studied in the line of soft computing.…”

Section: Determination Of Global Minimum Energy Structures Of Hyperco...supporting

confidence: 69%

“…We explored the PES of CSi n Ge 4– n 2+/+/0 ( n = 1–3) clusters and found that the global minimum structures in the dicationic states contain a planar tetracoordinate carbon (ptC) (Figure a–c) . In another work, we showed that the PESs of CB 6 Al 0/+ clusters have a planar hexacoordinate boron (phB) in the GM structures (Figure d) . Moreover, the presence of a planar tetracoordinate boron (ptB) in the GM structures of BSi n Ge 4– n + ( n = 0–2) clusters (Figure e–g) was also reported by us .…”

Section: Soft Computing With Problem Solvingmentioning

confidence: 99%

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Global Optimization: A Soft Computing Perspective

Pal

Das

Chattaraj

2023

J. Phys. Chem. Lett.

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Tackling the problem of global optimization is one of the most important domains that physicists and chemists are working on. The use of soft computing (SC) techniques has made this easier by reducing nonlinearity and instability and making it technologically rich. This Perspective aims at explaining the basic mathematical models of the most efficient and commonly used SC techniques in computational chemistry for finding the global minimum (GM) energy structures of chemical systems. In this Perspective, we discuss the global optimizations of several chemical systems that our group has worked on using CNN, PSO, FA, ABC, BO, and some hybrid techniques, two of which are interfaced to achieve better-quality results.

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Section: Determination Of Global Minimum Energy Structures Of Hyperco...supporting

confidence: 69%

Section: Soft Computing With Problem Solvingmentioning

confidence: 99%

Global Optimization: A Soft Computing Perspective

Pal

Das

Chattaraj

2023

J. Phys. Chem. Lett.

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“…Extensive theoretical research has been conducted to discover ptC atoms, − , and recent studies have led to their experimental confirmation. ,− The current research focus is on other atoms that exhibit unconventional chemical bonding, resulting in planar structures. Several such atoms have been proposed, including planar hexacoordinated Ga, planar hexacoordinate B, planar pentacoordinate Zn, planar pentacoordinate Be, and planar tetracoordinate N . Theoretical investigations are ongoing in an effort to identify chemical species containing planar multiply coordinated atoms.…”

Section: Introductionmentioning

confidence: 99%

Do Planar Tetracoordinate Fluorine Atoms Exist? Revisiting a Theoretical Prediction

Kim

Park

et al. 2023

J. Phys. Chem. A

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We re-examined the existence of planar tetracoordinate F (ptF) atoms, which was proposed recently by using highlevel ab initio methods such as coupled-cluster singles and doubles with perturbative triples (CCSD(T)) with large basis sets. Our calculations indicate that the planar structures of FIn 4 + (D 4h ), FTl 4 + (D 4h ), FGaIn 3 + (C 2V ), FIn 2 Tl 2 + (D 2h ), FIn 3 Tl + (C 2V ), and FInTl 3 + (C 2V ) are not the minimum energy states; by contrast, they are transition states. Density functional theory calculations overestimate the size of the cavity formed by the four peripheral atoms, leading to erroneous conclusions regarding the existence of ptF atoms. Our analysis suggests that the preference for non-planar structures in the six cations studied is not due to the pseudo Jahn−Teller effect. Additionally, spin−orbit coupling does not alter the main conclusion that the ptF atom does not exist. If sufficiently large cavity formation by group 13 elements to accommodate the central F − ion is guaranteed, then the existence of ptF atoms is plausible.

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“…In previous works [78][79][80][81][82], we have shown that it is a compelling technique for the analysis of aromaticity. Here also, we have employed the GIMIC method to calculate the ring current across various bonds at the TS structures of all four reactions (Table 5, Figure 8).…”

Section: Analysis Of Transition State Aromaticitymentioning

confidence: 99%

Local reactivity descriptors of the important atoms in chelotropic reactions provide insight into their global variants along the reaction path

Sánchez‐Márquez

Mondal

Patra

et al. 2023

Int J of Quantum Chemistry

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Chelotropic reactions are widely used in organic synthesis. These reactions are of the pericyclic type where a π bond and a lone pair are transformed into a pair of sigma bonds; with both sigma bonds added to the same atom. This work presents an analysis of several representative chelotropic reactions. To study the reaction path, we have divided it into two parts, from the reactants to the transition state and from the transition state to the products which has allowed us to compare the behavior of the reactants in these two ranges of the path. To perform the analysis, global reactivity descriptors based on the conceptual‐density functional theory (DFT), such as electrophilicity and global softness, have been calculated. To analyze these descriptors, the corresponding local descriptors have been used. A model based on Sanderson's principle (electronegativity equalization principle), developed previously, has been used to calculate the local reactivity descriptors (atomic). The statistical methodology of multiple regression analysis has been used to determine which local variables are the most relevant for the global parameter under study (softness, and electrophilicity), also the principal component analysis has been used as a guide to estimate the number of variables to take into account in the analysis, finally this has led us to important correlations between global and local parameters which has allowed us to analyze the reactions of the study. Transition states of the reactions are aromatic as obtained from the nucleus independent chemical shift (NICS) and gauge including magnetically induced ring current (GIMIC) analysis.

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CB₆Al^0/+: Planar hexacoordinate boron (phB) in the global minimum structure

Abstract: Herein, we report for the first time the presence of a planar hexacoordinate boron (phB) atom in the global minimum energy structure of a neutral cluster system. The potential energy...

Cited by 13 publications

References 73 publications

Global Optimization: A Soft Computing Perspective

Global Optimization: A Soft Computing Perspective

Do Planar Tetracoordinate Fluorine Atoms Exist? Revisiting a Theoretical Prediction

Local reactivity descriptors of the important atoms in chelotropic reactions provide insight into their global variants along the reaction path

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CB6Al0/+: Planar hexacoordinate boron (phB) in the global minimum structure

Abstract: Herein, we report for the first time the presence of a planar hexacoordinate boron (phB) atom in the global minimum energy structure of a neutral cluster system. The potential energy...

Cited by 13 publications

References 73 publications

Global Optimization: A Soft Computing Perspective

Global Optimization: A Soft Computing Perspective

Do Planar Tetracoordinate Fluorine Atoms Exist? Revisiting a Theoretical Prediction

Local reactivity descriptors of the important atoms in chelotropic reactions provide insight into their global variants along the reaction path

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Product

Resources

About

CB₆Al^0/+: Planar hexacoordinate boron (phB) in the global minimum structure