σ-Hole halogen bonding interactions in a mixed valence cobalt(iii/ii) complex and anti-electrostatic hydrogen bonding interaction in a cobalt(iii) complex: a theoretical insight

CrystEngComm ◽  
2018 ◽  
Vol 20 (45) ◽  
pp. 7281-7292 ◽  
Author(s):  
Kousik Ghosh ◽  
Klaus Harms ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Mixed Valence ◽  
Halogen Bonding ◽  
Supramolecular Interactions ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction ◽  
Solid State Structures ◽  
Theoretical Insight

Supramolecular interactions in the solid state structures of a mixed valence cobalt(ii/iii) complex and a cobalt(iii) complex have been studied using DFT calculations.

A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(iii) complexes

CrystEngComm ◽  
2020 ◽  
Vol 22 (35) ◽  
pp. 5731-5742 ◽  
Author(s):  
Tanmoy Basak ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Crystal Packing ◽  
Supramolecular Interactions ◽  
Interaction Energies ◽  
Π Interactions ◽  
Solid State Structures ◽  
Theoretical Insight ◽  
Insight Into

The nature and characteristics of the C–H⋯π interactions that play an important role in crystal packing of two iron(iii) complexes have been discussed. The DFT calculations have been conducted to determine the interaction energies in these complexes.

scholarly journals Analysis of energies of halogen and hydrogen bonding interactions in the solid state structures of vanadyl Schiff base complexes

RSC Advances ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 4789-4796 ◽  
Author(s):  
Snehasish Thakur ◽  
Michael G. B. Drew ◽  
Antonio Franconetti ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Hydrogen Bonding ◽  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Schiff Base Complexes ◽  
Supramolecular Interactions ◽  
Computational Tool ◽  
Hydrogen Bonding Interactions ◽  
Solid State Structures

Four vanadyl Schiff base complexes have been prepared and characterized. Energies of supramolecular interactions in complexes 1, 2 and 3 were estimated using DFT calculations, and further corroborated with NCI plot index computational tool.

Gold(I) 1,2,3-Triazolylidene Complex Featuring the Interaction Between Gold and Methine Hydrogen

2021 ◽  
Author(s):  
Adi Narayana Mannem ◽  
Moulali Vaddamanu ◽  
Arruri Sathyanarayana ◽  
Kumar Siddhant ◽  
Shohei Sugiyama ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Intramolecular Hydrogen Bonding ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction ◽  
Ft Ir ◽  
Intramolecular Hydrogen

Mesoionic N-heterocyclic carbene-gold(I) complex with a unique Au····H–C(methine) intramolecular hydrogen bonding interaction has been investigated in the solid-state. The structure of this new neutral gold(I)-carbene was characterized by FT-IR, NMR...

Hydrogen-bonding interaction in a complex of amino acid with urea studied by DFT calculations

2009 ◽  
Vol 20 (2) ◽  
pp. 213-220 ◽  
Author(s):  
Yu-Ping Sun ◽  
Xiao-Hui Ren ◽  
Hai-Jun Wang ◽  
Yan-Yan Shan ◽  
Li-Juan Xing
Keyword(s):  
Hydrogen Bonding ◽  
Amino Acid ◽  
Dft Calculations ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction

The axial chirality hidden in vitamin D and its application in cocrystal prediction

CrystEngComm ◽  
2020 ◽  
Vol 22 (18) ◽  
pp. 3095-3099
Author(s):  
Mengfei Guo ◽  
Zaiyong Zhang ◽  
Zhaoqiang Chen ◽  
Qiaoce Ding ◽  
Liye Lu ◽  
...  
Keyword(s):  
Vitamin D ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Hydrogen Bonding Interaction ◽  
Titration Method ◽  
Axial Chirality ◽  
Bonding Interaction

An ECD titration method was developed to detect hydrogen-bonding interaction in solution and to predict cocrystal formation in the solid state.

Solid-State Photocycloaddition Reactions between Di-2-Pyrones Tethered by Arylalkyl Chain and Benzophenones

2011 ◽  
Vol 396-398 ◽  
pp. 2467-2470
Author(s):  
Wei Dong Wang ◽  
Tetsuro Shimo
Keyword(s):  
Hydrogen Bonding ◽  
Excited State ◽  
Reaction Mechanism ◽  
Solid State ◽  
Carbonyl Oxygen ◽  
Hydrogen Bonding Interaction ◽  
Triplet Excited State ◽  
Bonding Interaction ◽  
High Site ◽  
Solid State Interaction

Solid-state photocycloaddition reactions between di-2-pyrones (1a-d) with benzophenone (2a) gave the corresponding oxetane derivatives (3a-d; 1:2 adducts) with high site- and regioselectivity across the C5-C6 and C5′-C6′ double bonds in 1 via the triplet excited state of 2a. The reactions were inferred by MO methods to be initiated by electrostatic interaction between the C6 position of 1a-d and the carbonyl oxygen of 2a at their ground states, and the solid-state interaction may be enhanced by electron density at carbonyl oxygen of the triplet 2a. The transition state (TS) analysis of the [2+2] cycloaddition reactions also suggested some triplet complex, and the high regioselectivity. The hydrogen-bonding interaction between 2a and 1a-d and the triplet reaction mechanism were also explained by the IR analyses and the quenching experiments, respectively.

scholarly journals “Anti-Electrostatic” Halogen Bonding

2020 ◽  
Author(s):  
Jana Holthoff ◽  
Elric Engelage ◽  
Robert Weiss ◽  
Stefan Huber
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Gas Phase ◽  
Electrostatic Potential ◽  
Lewis Acids ◽  
Halogen Bonding ◽  
Halide Complexes ◽  
Self Association ◽  
Solid State Structures ◽  
Van Der Waals Radii

Halogen bonding (XB) is often described as being driven predominantly by electrostatics, and thus adducts between <i>anionic</i> XB donors (halogen-based Lewis acids) and anions seem counter­intuitive. Such “anti-electrostatic” XBs have been predicted theoretically, but there are currently no experimental examples based on organic XB donors. Herein, we report the synthesis of two negatively charged organoiodine derivatives, which were subsequently investigated towards their ability to form “anti-electrostatic” XBs with anions. Even though the electrostatic potential is universally negative across the surface of both compounds, DFT calculations indicate kinetic stabilization of their halide complexes in the gas phase and particularly in solution. Experimentally, self-association of the anionic XB donors was observed in solid-state structures, resulting in dimers, trimers and infinite chains. In addition, co-crystals with halides were obtained which featured XB adducts between two or even three anions. The bond-lengths of all observed interactions are 14-21% shorter than sum of the van-der-Waals radii.

scholarly journals “Anti-Electrostatic” Halogen Bonding

2020 ◽  
Author(s):  
Jana Holthoff ◽  
Elric Engelage ◽  
Robert Weiss ◽  
Stefan Huber
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Gas Phase ◽  
Electrostatic Potential ◽  
Lewis Acids ◽  
Halogen Bonding ◽  
Halide Complexes ◽  
Self Association ◽  
Solid State Structures ◽  
Van Der Waals Radii

Halogen bonding (XB) is often described as being driven predominantly by electrostatics, and thus adducts between <i>anionic</i> XB donors (halogen-based Lewis acids) and anions seem counter­intuitive. Such “anti-electrostatic” XBs have been predicted theoretically, but there are currently no experimental examples based on organic XB donors. Herein, we report the synthesis of two negatively charged organoiodine derivatives, which were subsequently investigated towards their ability to form “anti-electrostatic” XBs with anions. Even though the electrostatic potential is universally negative across the surface of both compounds, DFT calculations indicate kinetic stabilization of their halide complexes in the gas phase and particularly in solution. Experimentally, self-association of the anionic XB donors was observed in solid-state structures, resulting in dimers, trimers and infinite chains. In addition, co-crystals with halides were obtained which featured XB adducts between two or even three anions. The bond-lengths of all observed interactions are 14-21% shorter than sum of the van-der-Waals radii.

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