Article
Chemistry, Physical
Burcu Dedeoglu, Ayse Gul Gurek, Yunus Zorlu, Mehmet Menaf Ayhan
Summary: This study reports the design and synthesis of three scaffolds decorated with -C= N and -Br groups, which can form multiple noncovalent interactions and be used to achieve complex structures. X-Ray analyses reveal that the crystal packing of these scaffolds is dominated by specific interactions, resulting in the formation of different helical assemblies. Structural and computational analysis clarify the nature and strength of these interactions. The findings highlight the importance of accessibility of Sigma holes and provide insights for the future rational design of self-assembled materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Slawomir J. Grabowski
Summary: A search using the Cambridge Structural Database found 21 high precision structures where a proton or an alkali metal cation interacts with N-heterocyclic carbene (NHC) ligands. The proton forms a C-H covalent bond and participates in various types of hydrogen bonds, while the alkali metal cations form analogous interactions. Theoretical calculations and analyses reveal that these interactions are often strong and possess covalent bond properties.
Article
Chemistry, Physical
Akhtam Amonov, Steve Scheiner
Summary: The lone pair of the N atom is a common electron donor in noncovalent bonds. Quantum calculations examine the effects of different base groups on the strength and properties of complexes formed with Lewis acids FH, FBr, F2Se, and F3As. The results show that in most cases, the halogen bond is the strongest, followed by chalcogen, hydrogen, and pnicogen bonds.
Article
Chemistry, Inorganic & Nuclear
Sergi Burguera, Antonio Frontera, Antonio Bauza
Summary: In this study, crystallographic analysis and theoretical calculations were used to provide evidence of nucleobases involvement in Regium-pi bonds (RgBs). The study revealed examples of RgBs between DNA bases and Cu(II), Ag(I), and Au(I/III) ions. Computational models further characterized the strength and directionality of the interaction. This systematic analysis of RgBs in metal-DNA complexes could be useful for scientists in the field of nucleic acid engineering and chemical biology.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Sherif M. A. Saad, Muhammad Naeem Ahmed, Ahmed M. Shawky, Mahmoud E. S. Soliman, Gamal A. H. Mekhemer, Al-shimaa S. M. Rady
Summary: This study comparatively investigated the sigma-hole and lone-pair-hole interactions in homodimers of PCl3 under field-free conditions and the influence of an external electric field. The results showed that the sizes of the interactions were modulated by the electric field, with enlargement under a positively directed field and reduction under a reverse field. The sigma-hole center dot center dot center dot lp-hole configuration exhibited the strongest interaction energy, followed by the sigma-hole center dot center dot center dot sigma-hole and lp-hole center dot center dot center dot lp-hole configurations.
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)
Article
Chemistry, Physical
Xin Wang, Qingzhong Li, Steve Scheiner
Summary: The structures of dimers and trimers formed by imidazole and F2TO were studied through ab initio calculations. The introduction of cooperativity from hydrogen bonding can lead to the formation of long noncovalent bonds or short covalent bonds between imidazole and F2CO, representing comparable energy minima.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Multidisciplinary
Cherumuttathu H. Suresh, Sebastian Anila
Summary: Molecular electrostatic potential (MESP) topology is a powerful tool for studying intermolecular noncovalent interactions. MESP mapping is achieved by computing backward difference V(r) data and Hessian matrix elements at the critical point V(r) = 0. MESP minimum (V(min)) and MESP at a reaction center (V(n)) have been used as electronic parameters to interpret reactivity variations and other molecular interactions.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Chemistry, Physical
Qiaozhuo Wu, Xiulin An, Qingzhong Li
Summary: The tetrel bond formed between HnXCH3 (X = F, Cl, and Br, n = 0; X = O, S, and Se, n = 1; X = N, P, and As, n = 2) and NCM (M = Li and Na) was studied using ab initio calculations. Molecules with nitrogen or oxygen substituents form weaker tetrel bonds with interaction energies of 5-12 kJ/mol. In contrast, a stronger tetrel bond is formed when HnXCH3 has a halogen atom (X), with interaction energies of 16-18 kJ/mol. Adding the electron-deficient molecules BeH2 or BH3 enhances the tetrel bond further, with an interaction energy of 38 kJ/mol. Beryllium bond has a stronger enhancing effect on the tetrel bond compared to the triel bond.
Article
Multidisciplinary Sciences
Yanbo Mei, Juan Jose Gamboa-Carballo, Yinyin Bao, Na Wu, Gregoire Le Corre, Hansjorg Grutzmacher
Summary: The study demonstrates that the addition of phosphorus to polyolefins can lead to the formation of polycarbophosphanes with the potential for sustainable recycling.
Article
Chemistry, Multidisciplinary
Simon P. Walg, Fabian Dietrich, Anneken Grun, Merve Cayir Kucukdisli, Yu Sun, Werner R. Thiel, Markus Gerhards
Summary: Novel ligands carrying bipyridine and terpyridine analogue motifs were synthesized and used to obtain heterobi- and -trimetallic complexes. The orthogonal coordination behavior of the donor centers was demonstrated by their selectivity in coordinating zinc(ii) and gold(i) Lewis acids. The ligands and complexes were characterized using spectroscopic methods and X-ray structure analysis, with their photophysical properties explored through electronic absorption and fluorescence measurements, fluorescence lifetimes, and DFT calculations, taking into account cooperativity.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Li Jin, Guoqiang Zhang, Xiaoqin Yang, Jinyi Song, Jin Wang, Qian Liao
Summary: NP bonds were formed directly between N-2-derived molybdenum terminal nitride and phosphines. Subsequent PCET, oxidative decarbonylation, and reduction regenerated the N-2 complex, creating a synthetic cycle for converting N-2 into various iminophosphoranes. Both aryl and alkyl substituted phosphines underwent smooth reactions.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Harish S. Kunchur, Latchupatula Radhakrishna, Madhusudan K. Pandey, Maravanji S. Balakrishna
Summary: The new bisphosphine ligand exhibited unique reactivity with Pd(II), resulting in the formation of a 1,2-azaphospholene complex through a series of reactions. Mechanistic details were investigated using methods such as NMR spectroscopy, DFT calculations, and SCXRD analysis.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Inorganic & Nuclear
Priyanka Gupta, Tobias Taeufer, Jan-Erik Siewert, Fabian Reiss, Hans-Joachim Drexler, Jola Pospech, Torsten Beweries, Christian Hering-Junghans
Summary: This article describes the synthesis of P,N-phosphaalkene ligands and their reaction with Rh(I) complexes, as well as the influence of the ligands on the coordination geometry and C-H bond activation.
INORGANIC CHEMISTRY
(2022)
Review
Chemistry, Multidisciplinary
Rajendra S. Ghadwal
Summary: This paper discusses the tuning of structure and properties of main-group species (E) by controlling pi-conjugation and/or pi-donation using classical N-heterocyclic vinyl (NI-IV) ligands. By selecting appropriate carbene units, the electronic structure of derived species can be precisely controlled, resulting in stable solid materials.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Chemistry, Physical
Daniel Sethio, Joao B. L. Martins, Latevi Max Lawson Daku, Hans Hagemann, Elfi Kraka
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Materials Science, Characterization & Testing
Jonathan B. Lefton, Kyle B. Pekar, Daniel Sethio, Elfi Kraka, Tomce Runcevski
POWDER DIFFRACTION
(2020)
Article
Chemistry, Physical
Wenli Zou, Yunwen Tao, Elfi Kraka
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Wenli Zou, Yunwen Tao, Elfi Kraka
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2020)
Article
Biochemistry & Molecular Biology
Marek Freindorf, Elfi Kraka
JOURNAL OF MOLECULAR MODELING
(2020)
Article
Chemistry, Physical
Sadisha Nanayakkara, Marek Freindorf, Yunwen Tao, Elfi Kraka
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Spectroscopy
Joao B. L. Martins, Rabeshe P. Quintino, Jose R. dos S. Politi, Daniel Sethio, Ricardo Gargano, Elfi Kraka
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2020)
Article
Multidisciplinary Sciences
Yunwen Tao, Linyao Zhang, Wenli Zou, Elfi Kraka
Article
Chemistry, Multidisciplinary
Kyle B. Pekar, Jonathan B. Lefton, Christina A. McConville, Jewel Burleson, Daniel Sethio, Elfi Kraka, Tomce Runcevski
Summary: A 1:1 coamorphous formulation of creatine and citric acid, as well as a cocrystalline formulation, were successfully synthesized through mechanochemical methods in this study. The cocrystal showed significantly higher aqueous solubility and lower acidity compared to commercial creatine monohydrate and creatine hydrochloride, suggesting it may be a more marketable creatine supplement formulation.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Physical
Alexis A. A. Delgado, Daniel Sethio, Ipek Munar, Viktorya Aviyente, Elfi Kraka
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Biochemistry & Molecular Biology
Nischal Karki, Niraj Verma, Francesco Trozzi, Peng Tao, Elfi Kraka, Brian Zoltowski
Summary: Global cooperation is crucial in identifying potential pharmaceutical treatments and vaccines in the COVID-19 pandemic. The application of deep neural networks and screening of large compound libraries can effectively assist researchers in finding molecules that may treat COVID-19.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Biochemistry & Molecular Biology
Alexis Antoinette Ann Delgado, Alan Humason, Robert Kalescky, Marek Freindorf, Elfi Kraka
Summary: This study systematically analyzed CC bonding in 53 molecules and found that while steric hindrance and/or strain can elongate a C-C bond, electronic effects can lead to even longer and weaker C-C bonds. The electron deficient ethane radical cation and di-N,N-dimethylamino-o-carborane have the longest C-C bonds in the set of molecules, with the latter having the weakest bond strength. Based on these findings, new guidelines for the general characterization of CC bonds and future design of compounds with long C-C bonds are provided.
Review
Biochemistry & Molecular Biology
Barbara Maria Teixeira Costa Peluzo, Elfi Kraka
Summary: This review summarizes recent developments regarding the use of uranium as nuclear fuel, emphasizing its coordination chemistry and its potential applications in synthesis and catalysis. It also discusses the nature of uranium triple bonds based on quantum chemical investigations. The review is expected to inspire and facilitate collaborations between theory and experimentation in the field of uranium chemistry.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Letter
Chemistry, Multidisciplinary
Sadisha Nanayakkara, Yunwen Tao, Elfi Kraka
Summary: The study evaluates the correlation between binding energy and electron density at the bond critical point for neutral hydrogen bonds, comparing the physical nature of these measures. It provides explanations for deviations in these correlations and highlights the need for caution when comparing different hydrogen bond strength measures. A simplified and unified description of hydrogen bonding is not always possible and requires a deep understanding of the systems involved.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Christina A. McConville, Yunwen Tao, Hayden A. Evans, Benjamin A. Trump, Jonathan B. Lefton, Wenqian Xu, Andrey A. Yakovenko, Elfi Kraka, Craig M. Brown, Tomce Runcevski
CHEMICAL COMMUNICATIONS
(2020)