Review
Biochemistry & Molecular Biology
Shridhar R. Gadre, Cherumuttathu H. Suresh, Neetha Mohan
Summary: MESP topology serves as a powerful tool for exploring molecular bonding and reactivity patterns, mapping features such as critical points and gradient paths to reveal electron-rich and -deficient regions within molecules.
Article
Chemistry, Applied
Jingjing Pan, Yang Li, Kailun Chen, Yipeng Zhang, Hui Zhang
Summary: The alginate/chitosan composite aerogels were fabricated by electrostatic interactions and noncovalent crosslinking, showing improved physical and antimicrobial properties for potential applications as active food packaging materials.
CARBOHYDRATE POLYMERS
(2021)
Article
Chemistry, Multidisciplinary
Gloria Tobajas-Curiel, Qingqing Sun, Jeremy K. M. Sanders, Pablo Ballester, Christopher A. Hunter
Summary: Molecular recognition in water involves various factors such as polar functional group interactions, desolvation of polar and non-polar surfaces, and changes in conformational flexibility. Supramolecular complexes that can be studied in both water and non-polar solvents are used to dissect the effects of substituents on aromatic interactions. The study reveals that H-bonding interactions and aromatic interactions contribute significantly to the stability of the complex, with substituents further enhancing the stability.
Article
Biochemistry & Molecular Biology
Hye Ree Yoon, Chong Chul Chai, Cheol Hee Kim, Nam Sook Kang
Summary: This study evaluated the impact of atomic substitution on biological activity using both experimental and in silico methods, focusing on the interactions of PAK4 with compounds. Results showed differences in interaction energy between electron-withdrawing groups (EWGs) and electron-donating groups (EDGs) in the hinge region residues of PAK4 protein.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Nicole Y. Meredith, Stefan Borsley, Ivan Smolyar, Gary S. Nichol, Christopher M. Baker, Kenneth B. Ling, Scott L. Cockroft
Summary: This study used synthetic molecular balances to quantify the energetics of amine/amide H-bonds in different solvents, effectively isolating the typically dominant influence of the solvent. The correlations between experimental and computed energies were found to vary depending on the solvent, but excellent correlations were achieved after dissecting solvent effects using Hunter's solvation model. Changes in the fitted constants revealed the energetics of secondary local interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Biochemistry & Molecular Biology
Malgorzata Szymanska, Irena Majerz
Summary: 1,8-dihydroxy-9-anthrones are tricyclic compounds with intramolecular hydrogen bonds and exist in a tautomeric keto-enol equilibrium. The substituents in the middle ring and the intramolecular hydrogen bonds affect the structure and antioxidant properties of these compounds.
Article
Chemistry, Multidisciplinary
Yang Jiao, Haochuan Mao, Yunyan Qiu, Guangcheng Wu, Hongliang Chen, Long Zhang, Han Han, Xuesong Li, Xingang Zhao, Chun Tang, Xiao-Yang Chen, Yuanning Feng, Charlotte L. Stern, J. Fraser Stoddart, Michael R. Wasielewski
Summary: Molecular recognition based on noncovalent bonding is important in directing supramolecular phenomena. Weakly associated recognition motifs are challenging to identify and investigate. This study synthesized a [2]catenane compound to enhance weak interactions and reduce system complexity. By using this compound as a model, three possible binding modes between CBPQT and BIPY were discovered and characterized. These findings have potential applications in self-assembled materials and supramolecular catalysis.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Organic
Mozhgan Shahamirian, Pawel A. Wieczorkiewicz, Tadeusz M. Krygowski, Halina Szatylowicz
Summary: The substituent effect is a significant topic in organic chemistry, and Hammett constants are commonly used to describe it. Computational studies on Y-R-X systems reveal that the substituent properties depend on the spacer length, R type, and Y. The analysis of the substituent effect stabilization energy and geometrical parameters shows the decay of SE strength and its components with increasing spacer length, as well as changes in the inductive and resonance effect strengths.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
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
Masayoshi Takase, Toranosuke Takata, Kosuke Oki, Shigeki Mori, Hidemitsu Uno
Summary: Research on the application of antiaromatic compounds as molecular materials is an attractive strategy in the development of electronic materials. Stable and definitive antiaromatic compounds have recently been synthesized, isolated, and characterized, challenging the perception of their instability. This study focuses on introducing various substituents into a stable antiaromatic compound and investigating their effects on optical, redox, and geometrical properties. The findings provide a new design guideline for molecular materials by controlling electronic properties through substitutions in antiaromatic compounds.
Article
Chemistry, Multidisciplinary
Jiyu Sun, Daniel A. Decato, Vyacheslav S. Bryantsev, Eric A. John, Orion B. Berryman
Summary: This study systematically investigates the substituent effects in the HBeXB. NMR analysis and gas-phase density functional theory studies reveal the influence of HBing on the halogen atom and the effect of different substituents on the XB donor ring. The findings suggest that modifying distal substituents can enhance an electron-rich XB donor.
Article
Chemistry, Physical
Andre Nicolai Petelski, Dario Jorge Roberto Duarte, Nelida Maria Peruchena
Summary: The possibility of interactions between negatively charged oxygen atoms is investigated in this paper, using real space functions and molecular graphs. Based on ab-initio and density functional theories (DFT) methods, it is shown that the oxygen atoms in nitryl halide dimers (XNO2)(2) (X=F, Cl, Br and I), as well as in tetranitromethane and derivatives, are weakly stabilized. Energy decomposition analyses reveal that dispersion and exchange contribute significantly to the stabilization of these complexes. Electron charge density and interacting quantum atoms (IQA) analyses suggest the presence of privileged exchange channels connecting the oxygen atoms, as well as vital electrostatic interactions between oxygen and nitrogen atoms. Additionally, an explanation is provided for the dynamic behavior of nitryl groups in tetranitromethane and derivatives.
Article
Nanoscience & Nanotechnology
Hengyue Xu, Daqin Guan
Summary: In this study, the unique noncovalent terminal cr-hole phenomenon in 3d-metal-based nanorods was discovered and its impact on the properties of nanorods was investigated. The results showed that the terminal cr-hole enhances electronic transport and chemical adsorption capability of the nanorods, providing critical guidance for the rational design of nanomaterials.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
Ruijing Wang, Canlin Luo, Qingzhong Li, Steve Scheiner
Summary: The strength of triel bonds between the pi-hole on the triel atom of TrR3 and a lone pair on the Te atom of H2Te was examined using ab initio methods. The trend of weakening triel bonds with more electronegative R substituents was observed for Tr = B, while the opposite pattern was noted for Al and Ga. Fluorine substituents on R ' Te-2 base strengthened the triel bond by acting as electron donors, forming secondary chalcogen bonds involving the sigma-holes on Te in F2Te.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Zhihao Niu, Qiaozhuo Wu, Qingzhong Li, Steve Scheiner
Summary: The tetrel bond between 1,2-benzisothiazol-3-one-2-TF3-1,1-dioxide (T = C, Si) and pyridine-1-oxide (PO) and its derivatives (PO-X, X = H, NO2, CN, F, CH3, OH, OCH3, NH2, and Li) was investigated using quantum chemical methods. The Si-O tetrel bond is strong, with interaction energies reaching a maximum of nearly 70 kcal/mol, while the C-O tetrel bond is weaker, with interaction energies between 2.0 and 2.6 kcal/mol. The presence of an electron-withdrawing substituent weakens the tetrel bond, while an electron-donating group strengthens it. The SiF3 group transfers approximately halfway between the acid's nitrogen and the base's oxygen without the assistance of cooperative effects from a third entity.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Geetha S. Remya, Cherumuttathu H. Suresh
NEW JOURNAL OF CHEMISTRY
(2018)
Article
Chemistry, Inorganic & Nuclear
Shahnaz Sultana Rohman, Bikash Sarmah, Bitupon Borthakur, Geetha S. Remya, Cherumuttathu H. Suresh, Ashwini K. Phukan
Article
Chemistry, Physical
Geetha S. Remya, Cherumuttathu H. Suresh
Article
Biophysics
Shanmughan Shamjith, Manu M. Joseph, Vishnu Priya Murali, Geetha S. Remya, Jyothi B. Nair, Cherumuttathu H. Suresh, Kaustabh Kumar Maiti
Summary: In this study, a quinoline-appended iridium complex was developed as a molecular probe for evaluating the endogenous NADH status using fluorescence and surface-enhanced Raman spectroscopy (SERS) techniques. The activated probe showed luminescence (turn-ON) and SERS (turn-OFF) switching phenomenon upon NADH-triggered activation. Additionally, the molecular probe was also demonstrated to function as a photosensitizer for generating singlet oxygen, which could be applied in multiphase photodynamic therapy.
BIOSENSORS & BIOELECTRONICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Geetha S. Remya, Cherumuttathu H. Suresh
Summary: Unlike Ru(II) catalysts, Fe(II) catalysts are ineffective for olefin metathesis. A DFT study reveals that the ineffectiveness of Fe(II) catalysts in CC bond metathesis is due to spin crossover transitions. Additionally, the formation of cyclopropane leads to catalyst degradation.
INORGANICA CHIMICA ACTA
(2022)
Article
Chemistry, Multidisciplinary
Geetha S. Remya, Cherumuttathu H. Suresh
NEW JOURNAL OF CHEMISTRY
(2019)
Article
Chemistry, Multidisciplinary
Karakkadparambil S. Sandhya, Geetha S. Remya, Cherumuttathu H. Suresha
JOURNAL OF CHEMICAL SCIENCES
(2018)