Article
Chemistry, Multidisciplinary
Lucas de Azevedo Santos, Teodorico C. Ramalho, Trevor A. Hamlin, F. Matthias Bickelhaupt
Summary: Quantum chemical methods were used to analyze the nature and origin of directionality in pnictogen, chalcogen, and halogen bonds in F(m)Z·F- complexes. The results show that covalent interactions, in addition to electrostatic attraction, contribute significantly to the bond energy. Interestingly, despite electrostatic interactions favoring bending, all these bonds exhibit directionality, which contradicts the sigma-hole model. These findings are applicable to various complexes, including ClI·NH3, HClTe·NH3, and H2ClSb·NH3.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Min Zhang, Wanjing Zhang, Guangchao Liang
Summary: The essential role of agostic interactions in various catalytic processes has been widely observed. Density functional theory (DFT) calculations were performed to evaluate the agostic interactions in the Mo beta/gamma-agostomers and Mn alpha/epsilon-agostomers. The results showed that the difference in energy between Mo beta-agostomer 1 and Mo gamma-agostomer 2 is only 0.5 kcal mol(-1), and the Gibbs barrier for their interconversion is 9.1 kcal mol(-1). Similarly, the isomerization between Mn alpha/epsilon-agostomers has a Gibbs barrier of 12.7 kcal mol(-1). The strong agostic interactions in Mo beta-agostomer 1 and Mn alpha-agostomer 1 were further confirmed by AIM and NAdOs analyses. These findings contribute to the understanding of agostic interactions in catalytic processes and the development of new organometallic complexes.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Jinghang Shen, Thayalan Rajeshkumar, Genfeng Feng, Yue Zhao, Shuao Wang, Laurent Maron, Congqing Zhu
Summary: We report a new method for the synthesis of molecular uranium complexes featuring a cis-[M ->-> U <-<- M] core. The complexes were prepared by reacting [{U{N(CH3)((CH2CH2NPPr2)-Pr-i)(2)}(Cl)(2)[(mu-Cl)M(COD)](2)}] (M=Rh, Ir) with MeMgBr or MeLi. Theoretical calculations confirmed the presence of two U <-<- M double dative bonds in these complexes. This study enriches the chemistry of U <-<- M multiple bonds and provides an opportunity to explore the bonding of actinide elements.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Juan Pablo Martinez, Bartosz Trzaskowski
Summary: The investigation of stabilizing elusive monomeric species containing multiple boron-chalcogen bonds has led to the preparation of a series of neutral chalcogenboranes using a specific ligand. The bonding properties of these compounds were evaluated using a pi-backdonation model, revealing enhanced bonding properties for certain ligand variations. The analysis is expected to contribute to the optimization of existing ligands and the development of new boron chemistry.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Dingguan Wang, Zishen Wang, Wei Liu, Arramel, Siying Zhong, Yuan Ping Feng, Kian Ping Loh, Andrew Thye Shen Wee
Summary: The study investigates molecular clusters formed on Au(111) with diverse halogen bonds, revealing the presence of three distinct halogen bonds among the clusters. The real-space atomic information of these clusters is acquired using non-contact atomic force microscopy and low-temperature scanning tunneling microscopy.
Article
Chemistry, Multidisciplinary
Lasse Hunger, Loai Al-Sheakh, Dzmitry H. Zaitsau, Sergey P. Verevkin, Andreas Appelhagen, Alexander Villinger, Ralf Ludwig
Summary: This research reveals that a carboxyl-functionalized ionic liquid exhibits three types of hydrogen bonding, including single hydrogen bonds between cation and anion, as well as single and double hydrogen bonds between cations of like charge. Through various experimental and computational methods, the hydrogen bonding in the solid, liquid, and gaseous states of the ionic liquid is analyzed and characterized.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Preeti Prajapati, Jaya Pandey, Poonam Tandon, Kirti Sinha, Manishkumar R. Shimpi
Summary: In this study, cocrystals of ezetimibe with L-proline were investigated to improve the physicochemical properties of ezetimibe. The cocrystal formed a zwitterionic structure with strong hydrogen bonding, leading to enhanced pharmacological properties.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Organic
Harshica Fernando, Ananda S. Amarasekara
Summary: Understanding interactions of metal ions with cellulose is crucial for developing efficient catalytic methods. This study used density functional theory to investigate metal-oxygen distances and found that ZnCl2 showed the shortest distance and the largest C-13 NMR chemical shift changes in D-cellobiose. Additionally, the study revealed specific preferred interaction points for metal ions in cellulose model compounds.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Logan J. Augustine, Mikaela Mary F. Pyrch, Dmytro V. Kravchuk, Jay M. Williams, Sara E. Mason, Tori Z. Forbes
Summary: Actinyl-actinyl interactions, particularly in the form of T- or D-shape, are commonly observed for the pentavalent neptunyl cation (Np(V)O-2)(+). This study utilized Density Functional Theory (DFT) calculations and Raman spectroscopy to investigate the formation of D-shaped interactions in the presence of different carboxylate ligands. Results show that the addition of carboxylate ligands promotes the spontaneous formation of hydrated T- and D-shaped forms. Raman spectra of the Np(V) carboxylate solutions exhibit vibrational modes associated with D-shaped interactions, indicating a dynamic system.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Maruthupandi Mannarsamy, Ganesan Prabusankar
Summary: Copper(i) chalcogenones with rare CuMIDLINE HORIZONTAL ELLIPSISH-C(sp(3)) hydrogen bonding interactions have been reported. The synthesized copper(i) bis(benzimidazole-2-chalcogenone) complexes exhibit distorted tetrahedral geometry with rare proximity-enforced intramolecular CuMIDLINE HORIZONTAL ELLIPSISH-C interactions. These interactions show a hydrogen bonding nature in the crystalline state.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Physical
Rulin Feng, Eric D. Glendening, Kirk A. Peterson
Summary: Accurate Pt-An bond dissociation enthalpies and substitution reactions for PtAnO(n+) have been studied for the first time using a composite coupled cluster approach. The calculations show a triple bond between An and O, and a double to quadruple bond between An and Pt.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Review
Chemistry, Multidisciplinary
Yi Ju, Chan-Jin Kim, Frank Caruso
Summary: Functional ligands, including small molecules, polymers, and biomacromolecules, have been used as building blocks for assembling nanoengineered particles. Self-assembly and template-mediated assembly strategies have been employed to develop particles with controlled physicochemical properties. The interaction between ligands can be manipulated to modulate bio-nano interactions and achieve desired particle functionalities.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Polymer Science
Dan Liu, Cheng-Jie Fan, Yi Xiao, Ke-Ke Yang, Yu-Zhong Wang
Summary: In this study, a self-healing polyurethane elastomer (PPG-UPy-SS) was developed with desirable mechanical performance and excellent self-healing capacity by incorporating multiple dynamic interactions. The introduction of UPy motif and APDS in multiphase contributed to the improvement of mechanical strength and self-healing efficiency, respectively.
Review
Polymer Science
Hui-Qing Peng, Wenping Zhu, Wu-Jie Guo, Qingyun Li, Shixiang Ma, Christophe Bucher, Bin Liu, Xiaofan Ji, Feihe Huang, Jonathan L. Sessler
Summary: Supramolecular polymers are self-assembled structures formed through noncovalent interactions, exhibiting reversibility, responsiveness, and stability. They have diverse applications in various fields. This review focuses on the determinants and driving forces of supramolecular polymer construction, highlighting the influence of different noncovalent interactions on their structure and function. Understanding these connections contributes to further advancements in this field.
PROGRESS IN POLYMER SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Lucas de Azevedo Santos, Teodorico C. Ramalho, Trevor A. Hamlin, F. Matthias Bickelhaupt
Summary: The study conducted a hierarchical benchmark and performance analysis of selenium bonds using ab initio and DFT methods. The results indicated that M06-2X, B3LYP, and M06 were the top-performing functionals, while BLYP-D3(BJ) and PBE showed poorer performance.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
