From ‘halogen’ to ‘tetrel’ bonds: matrix isolation IR spectroscopic and quantum mechanical studies of the effect of central atom substitution in donor tetrahalogens on binary complex formation with formic acid

Bhattacharya, Indrani; Banerjee, Pujarini

doi:10.1039/d4cp01949k

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp01949k

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From ‘halogen’ to ‘tetrel’ bonds: matrix isolation IR spectroscopic and quantum mechanical studies of the effect of central atom substitution in donor tetrahalogens on binary complex formation with formic acid

Indrani Bhattacharya,

Pujarini Banerjee

Abstract: Binary complex formation between silicon tetrachloride (SiCl4) and formic acid (FA) has been observed in an argon matrix environment. Such complex formation manifests as spectral shifts in signature vibrations of...

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Testing the reality of F··F halogen bonds

Scheiner

2025

Chemical Physics Letters

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Testing the reality of F··F halogen bonds

Scheiner

2025

Chemical Physics Letters

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Modulating the Competition between Different Atoms to Form Halogen Bonds

Scheiner

2024

J. Phys. Chem. A

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I and Br atoms are placed on opposite ends of a n-butyl group, with each allowed to form a halogen bond (XB) with NH 3 . DFT calculations show that the intrinsic preference of the nucleophile for the heavier I over Br can be reversed by the proper placement of substituents on the alkyl chain. A similar reversal occurs for NH 2 and OH groups on the alkyl chain, where substituents make the O a better electron donor than N in an XB to an electrophilic ICCH. The highly mobile π-electron cloud of an aromatic ring makes such reversals much more difficult when the pair of competing atoms are placed on, or within, such a ring.

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Correlation between Noncovalent Bond Strength and Spectroscopic Perturbations within the Lewis Base

Scheiner,

Michalczyk,

Zierkiewicz

2024

J. Phys. Chem. A

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Me 2 CO was allowed to interact with 20 different Lewis acids so as to engage in various sorts of noncovalent interactions, encompassing hydrogen, halogen, chalcogen, pnictogen, and tetrel bonds. Density functional theory computations evaluated the interaction energy of each dyad, which was compared with spectroscopic, geometric, AIM, and energy decomposition elements so as to elucidate any correlations. The red shift of the C�O stretching frequency, and the changes in the nuclear magnetic resonance shielding of the O and C atoms of acetone, are closely correlated with the interaction energy so can be used to estimate the latter from experimental measurements. The standard AIM measures at the bond critical point, ρ, ∇ 2 ρ, and V also correlate with the energy, albeit not as well as the spectroscopic parameters. The σ-hole depth on the Lewis acid is not well correlated with the energetics, due in part to the fact that electrostatics in general are not an accurate metric of bond strength.

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From ‘halogen’ to ‘tetrel’ bonds: matrix isolation IR spectroscopic and quantum mechanical studies of the effect of central atom substitution in donor tetrahalogens on binary complex formation with formic acid

Abstract: Binary complex formation between silicon tetrachloride (SiCl4) and formic acid (FA) has been observed in an argon matrix environment. Such complex formation manifests as spectral shifts in signature vibrations of...

Cited by 3 publications

References 46 publications

Testing the reality of F··F halogen bonds

Testing the reality of F··F halogen bonds

Modulating the Competition between Different Atoms to Form Halogen Bonds

Correlation between Noncovalent Bond Strength and Spectroscopic Perturbations within the Lewis Base

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