Article
Biochemistry & Molecular Biology
Ruben D. Parra, Slawomir J. Grabowski
Summary: In this paper, density functional theory and wave function theory calculations were used to investigate the strength and nature of the C-X···N bond interaction as a function of the number of cyano groups. The results showed that the strength of the C-X···N interaction increased significantly and in a non-additive fashion with the number of CN groups, and the nature of the interaction was revealed through the atoms in molecules approach.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Yizhan Zhai, Xue Zhang, Shengming Ma
Summary: A rhodium-catalyzed highly stereoselective intermolecular 1,3-dienylation at the 2-position of indoles with non-terminal allenyl carbonates has been developed using 2-pyrimidinyl or pyridinyl as the directing group. The reaction tolerates various functional groups and the directing group plays a crucial role in determining the stereoselectivity. DFT calculations revealed that pi-pi stacking involving the directing group is the origin of the observed stereoselectivity.
Article
Chemistry, Physical
Akhtam Amonov, Steve Scheiner
Summary: DFT calculations were used to evaluate the strength of σ-hole bonds formed by ZH3 and ZMe3 (Z = N, P, As, Sb) as electron donors. Various bond types were considered, including H-bond, halogen, chalcogen, pnicogen, and tetrel bond, with Lewis acids FH, FBr, F2Se, F3As, F4Ge, and their monofluorinated analogues. The results showed that all Z atoms can form moderately strong bonds, with N generally forming the strongest bonds. However, this trend does not hold true for all bond types, as heavier Z atoms can be comparable to or even stronger than N in halogen bonds. DFT calculations evaluate the strength of σ-hole bonds formed by ZH3 and ZMe3 (Z = N, P, As, Sb) as electron donors.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Akhtam Amonov, Steve Scheiner
Summary: DFT calculations were conducted to evaluate the strength of σ-hole bonds formed by ZH3 and ZMe3 (Z = N, P, As, Sb) as electron donors. Different bond types were considered, including H-bond, halogen bond, chalcogen bond, pnicogen bond, and tetrel bond, with various Lewis acids as acceptors. The results showed that all Z atoms can form moderately strong bonds, with nitrogen usually forming the strongest bonds.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Spectroscopy
Wojciech Pietrus, Rafal Kurczab, Rafal Kafel, Ewa Machalska, Justyna Kalinowska-Tluscik, Adam Hogendorf, Marek Zylewski, Malgorzata Baranska, Andrzej J. Bojarski
Summary: The study explores the direct and indirect effect of fluorine on hydrogen bond patterns, revealing that a fluorine substituent decreases the strength and frequency of N-H···N hydrogen bonds while increasing the acidity of CH protons, enhancing weaker interactions. Furthermore, the position of fluorine in the aromatic ring strongly influences the C-F bond length and the stability of the N-H bond.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Bodda Suryaprasad, Swaroop Chandra, Nagarajan Ramanathan, Kalyanasundaram Sundararajan
Summary: This study reports for the first time the formation of a tetrel bond in acetone through dispersion forces rather than electrostatic forces, while phosphorus in POCl3 sustains pnicogen bonding via the sigma-hole. Computational and experimental evidence supports these findings, which have been comprehended using various analysis methods.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Maria De Las Nieves Pina, Sergi Burguera, Jordi Buils, Miquel Angel Crespi, Julian Ernesto Morales, Jordi Pons, Antonio Bauza, Antonio Frontera
Summary: Long range substituent effects on regium bonding interactions involving Au(I) linear complexes are investigated for the first time. Experimental support from several X-ray structures retrieved from the Cambridge Structural Database (CSD) validates the existence of pi-hole regium bonding in [Au(Py)(2)](+) derivatives. The study also shows that the electron density at the bond critical point connecting the Au-atom to the electron donor can be used as a measure of bond order in regium bonding.
Article
Chemistry, Multidisciplinary
Jakub Brzeski
Summary: Ab initio methods were used to determine the influence of tetrel bond formation on acidity. The systems composed of inorganic acids and tetrafluorides of 14 group elements were tested. The results showed that the influence of tetrel bond formation on acidity was negligible in carbon-based systems, but more apparent in compounds based on the other 14 group elements.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Muhammad Mushtaq, Sumegha Godara, Rabah Khenata, Muhammad Usman Hameed
Summary: The study reveals that chemically modifying arsenene with suitable dopants might extend its applications in spintronic and gas sensing applications.
Article
Chemistry, Multidisciplinary
Rui Liu, Rui Wang, Danhui Li, Yu Zhu, Xinrui Yang, Zhigang Wang
Summary: The cooperative effect is important in understanding the interactions of hydrogen bonds. Through high-precision ab initio calculations, it is shown that intermolecular H-bonded systems with different donor and acceptor atoms exhibit structural changes predicted by the cooperative effect upon compression. However, when the donor and acceptor are the same, the structural changes are different. Further analysis reveals that the failure of the cooperative effect has boundaries and is related to the H-bond strength.
CHINESE CHEMICAL LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Nguyen Thi Thanh Cuc, Nguyen Truong An, Vu Thi Ngan, Asit K. Chandra, Nguyen Tien Trung
Summary: This study thoroughly investigated the geometrical structure, stability, and cooperativity of complexes between chalcogenoaldehydes and water using quantum chemical methods. The addition of H2O molecules significantly increased the stability of the complexes, while substitution with S, Se, or Te led to a sharp decrease in stability. The study also reported a considerable blue-shift of the C-sp(2)-H stretching frequency in the C-sp(2)-HMIDLINE HORIZONTAL ELLIPSISO H-bond, and observed a significant C-sp(2)-H blue shift of 109 cm(-1) for the first time.
Article
Chemistry, Physical
Mukesh Singh, Alok Shukla, Brahmananda Chakraborty
Summary: In this study, the hydrogen-storage properties of Zr-decorated g-graphyne monolayer were investigated using Density Functional Theory (DFT). The results predict that each Zr atom can adsorb up to seven H2 molecules with a hydrogen gravimetric density of 7.95 wt% and a desorption temperature of 574 K, making it suitable for fuel-cell applications. The strong attachment between decorated Zr atom and graphyne sheet is due to charge transfer, while hydrogen molecules adsorb on Zr decorated graphyne through Kubas type of interactions. The stability of Zr+g-graphyne was confirmed through ab-initio molecular dynamics simulations. Overall, these findings suggest that Zr functionalized on g-graphyne could be a promising solid-state hydrogen storage material.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Spectroscopy
Zhen Wang, Yugao Xu, Wenqin Li, Tao Lu, Gang Feng
Summary: In this study, the 1,4-pentadien-3-ol and its monohydrate were characterized using microwave spectroscopy and theoretical computations. The research revealed the characteristics of hydrogen bonds in the compounds.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Mahmoud A. . A. . Ibrahim, Rehab R. A. Saeed, Mohammed N. I. Shehata, Esraa E. B. Mohamed, Mahmoud E. S. Soliman, Jabir H. Al-Fahemi, H. R. Abd El-Mageed, Muhammad Naeem Ahmed, Ahmed M. Shawky, Nayra A. M. Moussa
Summary: This study assessed the potential of X2CY molecules to engage in different types of interactions and characterized the features of the resulting complexes. The findings highlight the significant contribution of planar substituents in tetrel center dot center dot center dot tetrel configurations.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Organic
Komal Mittal, Ashley V. Pham, Amanda G. Davis, Abigail D. Richardson, Clement De Hoe, Ryan T. Dean, Vi Baird, Ashley Ringer McDonald, Derik K. Frantz
Summary: At elevated temperatures, a strained, cyclic meta-quaterphenylene acetylene undergoes an intramolecular cyclization reaction to form benz[e]indeno[1,2,3-hi]acephenanthrylene. This reaction represents a Diels-Alder reaction at the 2-, 1-, 1 '-, and 2 '-positions of a biphenyl derivative, similar to the bay regions of perylene and other periacenes. Kinetics studies reveal that the reaction has a similar energy barrier to a concerted [4 + 2]-cycloaddition.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
