Studies on the σ–hole bonds (halogen, chalcogen, pnicogen and carbon bonds) based on the orientation of crystal structure

Pandiyan, B. Vijaya; Deepa, P.; Kolandaivel, P.

doi:10.1080/00268976.2016.1255796

Cited by 22 publications

(15 citation statements)

References 25 publications

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“…They are based on electropositive potential regions located on the extension of covalent X–Ae, X–Hal, X–Ch, X–Pn, and X–Tr bonds, which are able to interact in a favorable manner with electron-rich species (i.e., a lone pair, an anion, or a π-system). Their study and recognition by the scientific community have led to powerful and novel applications in the fields of rational drug design, − molecular aggregation, − or even tuning self-assembly phenomena, − among others.…”

Section: Introductionmentioning

confidence: 99%

Spodium Bonds in Biological Systems: Expanding the Role of Zn in Protein Structure and Function

Biswal

Sahu

Frontera

2021

J. Chem. Inf. Model.

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Understanding the structural and functional implications of metal ions is of pivotal significance to chemical biology. Herein, we report first time the evidence of spodium bonds (SpB’s, an attractive noncovalent force involving elements from group 12 and electron-rich species) in tetrahedral Zn-binding sites. Through a combined crystallographic (PDB analysis) and computational ( ab initio calculations) study, we demonstrate that Zn SpB’s are abundant and might be involved in protein structure and enzyme inhibition.

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Section: Introductionmentioning

confidence: 99%

Spodium Bonds in Biological Systems: Expanding the Role of Zn in Protein Structure and Function

Biswal

Sahu

Frontera

2021

J. Chem. Inf. Model.

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“…There are numerous computational studies reporting on interactions of divalent chalcogen atoms (acting as σ-hole bond donors), mostly in small-inorganic molecule compounds (Pal, D. & Chakrabarti, P., 2001 [1]; Politzer, P. et al, 2007 [2]; Bleiholder, C. et al, 2006 [3]; Clark, T. et al, 2007 [4]; Ramos, L. A. et al, 2010 [5]; Politzer, P. et al, 2010 [6]; Politzer, P. et al, 2013 [7]; Politzer, P. & Murray, J. S., 2013 [8]; Politzer, P. et al, 2014 [9]; Pandiyan, B. V. et al, 2016 [10]; Zabardasti, A. et al, 2017 [11]; Bauza, A. & Frontera A., 2018 [12]; 2019 [13]; 2020 [14]).…”

Section: Introductionmentioning

confidence: 99%

Chalcogen Bonds in Small-Organic Molecule Compounds Derived from the Cambridge Structural Database (CSD)

Lundemba¹,

Bibelayi²,

Tsalu³

et al. 2021

CSTA

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“…The wide diversity of Lewis acids and bases involves them in numerous different chemical and biological processes [1][2][3][4][5][6][7][8][9][10][11][12]. Within this general topic, an enormous amount of research currently centers on the topic of σ-hole/π-hole interactions [13][14][15][16][17][18][19][20][21][22][23][24]. One aspect which makes these noncovalent interactions both surprising and unique is the attractive force between electronegative atoms, which simple chemical intuition would have guessed would be repulsive.…”

Section: Introductionmentioning

confidence: 99%

Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases

2020

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: A TrF2 group (Tr = B, Al, Ga, In, Tl) is placed on one of the α positions of naphthalene, and its ability to engage in a triel bond (TrB) with a weak (NCH) and strong (NC−) nucleophile is assessed by ab initio calculations. As a competitor, an NH2 group is placed on the neighboring Cα, from which point it forms an intramolecular TrB with the TrF2 group. The latter internal TrB reduces the intensity of the π-hole on the Tr atom, decreasing its ability to engage in a second external TrB. The intermolecular TrB is weakened by a factor of about two for the smaller Tr atoms but is less severe for the larger Tl. The external TrB can be quite strong nonetheless; it varies from a minimum of 8 kcal/mol for the weak NCH base, up to as much as 70 kcal/mol for CN−. Likewise, the appearance of an external TrB to a strong base like CN− lessens the ability of the Tr to engage in an internal TrB, to the point where such an intramolecular TrB becomes questionable.

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Studies on the σ–hole bonds (halogen, chalcogen, pnicogen and carbon bonds) based on the orientation of crystal structure

Cited by 22 publications

References 25 publications

Spodium Bonds in Biological Systems: Expanding the Role of Zn in Protein Structure and Function

Spodium Bonds in Biological Systems: Expanding the Role of Zn in Protein Structure and Function

Chalcogen Bonds in Small-Organic Molecule Compounds Derived from the Cambridge Structural Database (CSD)

Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases

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