The Influence of the Solvation on the Bonding of Molecular Complexes of Diatomic Halogens With Nitrogen‐Containing Donors and Their Stability With Respect to the Heterolytic Halogen‐Halogen Bond Splitting DOI
Anna V. Pomogaeva, Anna S. Lisovenko, Alexey Y. Timoshkin

и другие.

Journal of Computational Chemistry, Год журнала: 2024, Номер 46(1)

Опубликована: Дек. 13, 2024

ABSTRACT In the framework of SMD approach a systematic computational study structural, electronic and thermodynamic properties molecular complexes Cl 2 , ICl I with series N‐containing Lewis bases in solvents different polarity was carried out. Results indicate that strong medium‐strong LB undergo spontaneous ionization acetonitrile solution. The increase solvent can change nature interaction X'XLB systems from X'X ← donor‐acceptor to 3‐center 4‐electron bound X'→X + medium contact ion pairs X'→[XLB] polar solvents. Thus, controlled generation cationic [LB∙X] species is possible by varying LB, solvent, halogen X. Molecular has greatest tendency form ionic Spontaneous nσ chlorine medium‐polar (starting OEt ε = 4.24) should not be neglected single point solvation energy computations on gas phase optimized geometries are reliable for such systems.

Язык: Английский

From covalent to noncovalent: The role of metals in activating ligand sites toward noncovalent interactions (NCIs) DOI
Nadezhda A. Bokach, Vadim Yu. Kukushkin

Coordination Chemistry Reviews, Год журнала: 2025, Номер 529, С. 216440 - 216440

Опубликована: Янв. 15, 2025

Язык: Английский

Процитировано

1
Halogen Bond via an Electrophilic π-Hole on Halogen in Molecules: Does It Exist? DOI Open Access
Pradeep R. Varadwaj

International Journal of Molecular Sciences, Год журнала: 2024, Номер 25(9), С. 4587 - 4587

Опубликована: Апрель 23, 2024

This study reveals a new non-covalent interaction called π-hole halogen bond, which is directional and potentially non-linear compared to its sister analog (σ-hole bond). A shown here be observed on the surface of in halogenated molecules, can tempered display aptness form bond with series electron density-rich sites (Lewis bases) hosted individually by 32 other partner molecules. The [MP2/aug-cc-pVTZ] level characteristics bonds 33 binary complexes obtained from charge density approaches (quantum theory intramolecular atoms, molecular electrostatic potential, independent gradient model (IGM-δginter)), intermolecular geometries energies, second-order hyperconjugative transfer analyses are discussed, similar interactions. That molecules substantiated experimentally reported crystals documented Cambridge Crystal Structure Database. importance design growth chemical systems synthetic chemistry, crystallography, crystal engineering yet fully explicated.

Язык: Английский

Процитировано

5
Molecular complexes of iodine with pyrazine and 4,4’-bipyridine: Structure, bonding and thermal stability DOI
Elena I. Davydova, Alexandra S. Antonova, Anna Shevchenko

и другие.

Inorganica Chimica Acta, Год журнала: 2025, Номер unknown, С. 122564 - 122564

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

0
Substituent Effect on Cytotoxicity and Interaction Profile of DNA/BSA With Selected Terpyridine Derivatives of Ester/Ferrocene and Their Fe(III) and Ru(III) Complexes—A Comparative Analysis DOI Open Access
Chayan Pandya, H. R. SHARMA, Rakesh R. Panicker

и другие.

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(2)

Опубликована: Янв. 26, 2025

ABSTRACT The present work demonstrates the synthesis of ester and ferrocene groups containing new terpyridine‐based ligands ( FRL RL ) their selected meal complexes FR‐Fe , FR‐Ru RL‐Fe RL‐Ru . Investigations on influence binding to DNA/BSA anticancer activity were carried out. All these products structurally characterized by using spectroscopic analytical techniques. Notably, molecular structures both ester‐based Fe(III) complex confirmed single‐crystal X‐ray diffraction analysis. Additionally, theoretical calculations employed further establish synthesized metal complexes, which subsequently utilized for docking studies evaluate potential. results revealed best orientation with lowest possible energy −10.20 kcal/mol BSA −8.30 DNA. Furthermore, interactions all compounds investigated UV–visible absorption (UV) fluorescence spectroscopy (FL). sites constants determined Stern‐Volmer equation. Moreover, cytotoxicity assays performed against lung cancer (A549), liver (Hep G2), normal Vero cell lines, benchmarked cisplatin. ligand exhibited significant cytotoxic action an IC 50 54.51 μM compared related (i.e., 69.86 μM) A549 cells. But displayed 56.19 Hep G2 cells, demonstrating better potency over

Язык: Английский

Процитировано

0
Progress in the understanding of traditional and nontraditional molecular interactions DOI
Robin Taylor, Jason C. Cole

Elsevier eBooks, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

0
Halogen Bonds Formed by Halogen’s p/π-Hole in Molecules Help Shape Crystalline Materials DOI
Pradeep R. Varadwaj, Helder M. Marques, Ireneusz Grabowski

и другие.

Crystal Growth & Design, Год журнала: 2025, Номер unknown

Опубликована: Апрель 24, 2025

Язык: Английский

Процитировано

0
π-Hole Halogen Bonds Are Sister Interactions to σ-Hole Halogen Bonds DOI
Pradeep R. Varadwaj, Helder M. Marques, Arpita Varadwaj

и другие.

Crystal Growth & Design, Год журнала: 2024, Номер unknown

Опубликована: Сен. 9, 2024

Процитировано

2
Cooperativity and halonium transfer in the ternary NCI···CH3I···−CN halogen-bonded complex: An ab initio gas phase study DOI

Rubén D. Parra

Journal of Molecular Modeling, Год журнала: 2024, Номер 30(11)

Опубликована: Окт. 3, 2024

Язык: Английский

Процитировано

0
Organohalogenochromism: Toward Colorimetric Detection of Volatile Organic Halogen Compounds DOI Creative Commons

Kumpei Kozuka,

Keiichi Imato, Yousuke Ooyama

и другие.

ChemPhotoChem, Год журнала: 2024, Номер unknown

Опубликована: Окт. 29, 2024

Abstract A significant hypsochromic or bathochromic shift of photoabsorption bands dyes may be observed only in halogenated solvents. Such specific solvatochromism is termed organohalogenochromism (OHC), which has been recently recognized as a photophysical phenomenon. However, few studies have carried out on the elucidation OHC and thus there limited insight into mechanism for expression OHC, although phenomenon not great scientific interest photochemistry, photophysics, analytical chemistry, synthetic organic chemistry but also potential development colorimetric detection technique organohalogen compounds; this expected to facile operation simple analysis with sufficient accuracy, high sensitivity, fast response, allows visualization real‐time monitoring toxic volatile compounds (VOHCs). In Concept, we first review reported so far. Second, based interactions between dye molecules are discussed. particular, propose explanation pronounced donor‐π‐acceptor‐type cationic from viewpoint halogen bond (XB) solvents counter anion dye. Moreover, an application organohalogenochromic sensors VOHCs presented.

Язык: Английский

Процитировано

0
The Influence of the Solvation on the Bonding of Molecular Complexes of Diatomic Halogens With Nitrogen‐Containing Donors and Their Stability With Respect to the Heterolytic Halogen‐Halogen Bond Splitting DOI
Anna V. Pomogaeva, Anna S. Lisovenko, Alexey Y. Timoshkin

и другие.

Journal of Computational Chemistry, Год журнала: 2024, Номер 46(1)

Опубликована: Дек. 13, 2024

ABSTRACT In the framework of SMD approach a systematic computational study structural, electronic and thermodynamic properties molecular complexes Cl 2 , ICl I with series N‐containing Lewis bases in solvents different polarity was carried out. Results indicate that strong medium‐strong LB undergo spontaneous ionization acetonitrile solution. The increase solvent can change nature interaction X'XLB systems from X'X ← donor‐acceptor to 3‐center 4‐electron bound X'→X + medium contact ion pairs X'→[XLB] polar solvents. Thus, controlled generation cationic [LB∙X] species is possible by varying LB, solvent, halogen X. Molecular has greatest tendency form ionic Spontaneous nσ chlorine medium‐polar (starting OEt ε = 4.24) should not be neglected single point solvation energy computations on gas phase optimized geometries are reliable for such systems.

Язык: Английский

Процитировано

0