Article
Chemistry, Physical
Jun-Ying Feng, Yuan-Pern Lee, Po-Jen Hsu, Jer-Lai Kuo, Takayuki Ebata
Summary: The structures of (pyrazine)2 and (pyrazine)(benzene) hetero-dimer in a supersonic beam were investigated. The most stable structures for both dimers were identified as the cross-displaced K-K stacked structure. The analysis of the infrared spectra and quantum-chemical calculations confirmed the coexistence of multiple isomers in the supersonic jet.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Amir Karton, Jan M. L. Martin
Summary: The research investigates the binding energies of benzene-ethene and benzene-benzene parallel displaced dimers, employing various calculation methods to achieve optimal results and drawing important conclusions about basis set convergence and contributions of different components.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Guilong Cai, Yuhao Li, Jiayu Wang, Yiqun Zhang, Xinhui Lu, Jiarong Lian, Pengju Zeng, Yiping Wang, Xiaowei Zhan
Summary: Two nonfullerene acceptors with different bridge structures show effects on photovoltaic performance, with the BT-bridge enhancing the performance of the dimers more significantly compared to the TT-bridge.
ACS APPLIED POLYMER MATERIALS
(2021)
Article
Chemistry, Physical
Rizalina Tama Saragi, Camilla Calabrese, Marcos Juanes, Ruth Pinacho, Jose Emiliano Rubio, Cristobal Perez, Alberto Lesarri
Summary: This article investigates pi-stacking in a model homodimer using rotational spectroscopy and molecular orbital calculations. The results show the presence of two isomers, and the noncovalent interactions are dominated by dispersion forces according to SAPT energy decomposition.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Dominic A. Sirianni, Xiao Zhu, Doree F. Sitkoff, Daniel L. Cheney, C. David Sherrill
Summary: High-level quantum chemical computations provide significant insight into the nature of non-covalent interactions. Previous studies have mainly focused on gas-phase computations, but non-covalent interactions frequently occur in complex chemical environments. This study examines the pi-pi interactions in an aqueous solution and analyzes how the solvent molecules affect these interactions. The results show that the nearby solvent molecules have little effect on the direct solute-solute interactions, except for charged solutes, indicating that the differences in binding energies between the gas phase and solution phase are primarily due to the competition between solute-solute and solute-solvent interactions.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Xiaoqin Yang, Huy Q. Ta, Huimin Hu, Shuyuan Liu, Yu Liu, Alicja Bachmatiuk, Jinping Luo, Lijun Liu, Jin-Ho Choi, Mark H. Rummeli
Summary: This study utilized in situ transmission electron microscopy to investigate the interaction between single and paired Sn atoms at graphene edges, revealing that single Sn atoms can both catalyze graphene growth and etching, while the diffusion behavior of dimers along graphene edges is dependent on the edge termination configuration.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Electrochemistry
Malgorzata Czichy, Patryk Janasik, Radoslaw Motyka, Pawel Zassowski, Eugenia Grabiec, Aleksandra Wolinska-Grabczyk, Mieczyslaw Lapkowski
Summary: A mixture of three constitutional isomers containing terminal reactive phthaloperinone units was obtained through condensation reaction, leading to the formation of multidirectional crosslinked products. The electropolymerization process was influenced by the isomer used, which was related to the intermediate products formed during electrooxidation. The study highlighted the impact of intermediate products on the final structure and stability of the products.
ELECTROCHIMICA ACTA
(2021)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Haobam Kisan Singh, Upasana Nath, Niharika Keot, Manabendra Sarma
Summary: This article investigates the noncovalent pi-pi interaction and intermolecular electron charge transport involved in host-guest complexes. The study shows that perylene and naphthalene inclusion complexes have the highest and lowest interaction energies, respectively. The conductance values of the complexes increase when the guests are embedded inside the host cavity. The study provides insights into electron transport and offers a direction for the fabrication of future supramolecular molecular devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Sumitra Singh, Po-Jen Hsu, Jer-Lai Kuo, G. Naresh Patwari
Summary: The study investigates the gas-phase aggregates of monofluorinated phenylacetylenes using the IR-UV double resonance spectroscopic method. It reveals the formation of liquid-like clusters with a pi-stacked dimeric core, where the substitution of a fluorine atom increases the dipole moment. The position of the fluorine atom on the phenyl ring has marginal effects on the structural evolution of the aggregates.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Yan Jin, Wenqin Li, Rizalina Tama Saragi, Marcos Juanes, Cristobal Perez, Alberto Lesarri, Gang Feng
Summary: This study explores the important role of non-covalent interactions between sulfur and aromatic rings in biological chemistry. By using broadband time-domain microwave spectroscopy, the sulfur-arene interactions between benzofuran and sulfur dioxide or hydrogen sulfide were investigated. The weakly-bound adducts were successfully detected and their structural characteristics were consistent with computational predictions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Sang Loon Tan, See Mun Lee, Kong Mun Lo, A. Otero-de-la-Roza, Edward R. T. Tiekink
Summary: In this study, a new type of C-Cl center dot center dot center dot pi(chelate-ring) interaction in the crystal packing of an organotin dithiocarbamate compound was identified, which was shown to be attractive and possess a higher energy of association compared to other similar interactions. This adds to the variety of intermolecular interactions that can be formed by chelate-rings in the supramolecular chemistry of metal complexes.
Article
Chemistry, Physical
Jose Luis Garcia-Gutierrez, Domingo Salazar-Mendoza, Maria Eugenia Hernandez-Teran, Federico Jimenez-Cruz
Summary: A new compound was synthesized by hydrocyanation reaction under mild conditions, displaying an unexpected quasi-planar conformation with CH···O bonding and homoconjugation. Additionally, a pi-pi cofacial parallel stacked interaction was observed in the crystal structure. The molecular structure was further supported by experimental and theoretical NMR studies.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Enrique M. Cabaleiro-Lago, Jesus Rodriguez-Otero, Saulo A. Vazquez
Summary: The nature of the interaction in benzene-containing dimers has been analyzed using Symmetry Adapted Perturbation Theory (SAPT). The balance between repulsion and dispersion determines the total interaction energy and the preference for slipped structures in the dimers. However, when the trends are analyzed using the most favorable separations between rings, it is found that the changes in the total interaction energy are mainly controlled by electrostatics, while repulsion and dispersion cancel each other. Electrostatic penetration plays an essential role in describing the aromatic pi interactions in benzene-containing dimers.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Swaroop Chandra, Nandalal Mahapatra, N. Ramanathan, K. Sundararajan
Summary: The present study examines the preferential stabilization of nitrobenzene dimers in parallel displaced geometry through cooperative action of n...n interactions and O = N -n pnicogen bonding. The homodimers were synthesized and characterized using infrared spectroscopy within Ne and Ar matrices at cryogenic temperatures. Short-range dispersion forces contribute significantly to the stabilization of parallel-displaced geometries, causing an increase in Pauli repulsion effects due to electron correlation. However, this destabilization is compensated for by the electrostatic effects of the n-hole facilitated O = N -n pnicogen bond. The directional determinism of the pnicogen bond plays a pivotal role in facilitating cooperation with n...n interactions. These findings were obtained through comparative computational analysis of benzene homodimers and their nitrobenzene analogues in parallel displaced and 'T-shaped' geometries.
JOURNAL OF MOLECULAR STRUCTURE
(2023)