Article
Chemistry, Physical
Daniela Morales-Pumarino, Jose E. Barquera-Lozada
Summary: π-π interactions are important for biological systems and materials, but studying them is challenging. Density functional theory (DFT) fails to describe these interactions accurately, and little is known about the error in the electron density. The Non-Covalent Interaction method (NCI) has limited capability in analyzing these interactions.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Yan Liu, Jiake Fan, Zhongqing Xue, Yajing Lu, Jinan Zhao, Wenyan Hui
Summary: This study investigates the molecular geometry and intermolecular interactions of three nitrogen-rich heterocyclic compounds using crystal structure analysis and surface analysis. The results demonstrate that these compounds have coplanar molecular structures and planar layer stacking modes, with significant intermolecular interactions.
Article
Chemistry, Physical
T. N. Borodina, V. I. Smirnov, V. Yu. Serykh, I. B. Rozentsveig
Summary: The spatial structure characteristics of arylsulfonylamino-substituted derivatives of imidazo[2,1-b][1,3]thiazoles were studied, revealing that all molecules are closed systems with efficient intramolecular pi-stacking and compact arrangement of fragments. Weak intramolecular stacking interactions were also identified through X-ray structural analysis and QTAIM analysis. Theoretical study of the stereo electronic structure was conducted based on electron density distribution in XRD experiment, and energies of pi-stacking interaction were estimated using theoretical methods.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Medicinal
Sarabjeet Kaur, Payal Grover, Stacey D. Wetmore, Purshotam Sharma
Summary: Recent studies have suggested that noncanonical bases may have undergone molecular selection within the prebiotic soup to spontaneously form supramolecular assemblies, which then covalently assembled into an RNA-like polymer. The stacking interactions between nucleobases play a crucial role in the evolution from preRNA to RNA, with preferential stacking of nonidentical bases over identical bases observed in the study. Enhanced stacking stability in canonical dimers compared to preRNA-containing dimers indicates the importance of stacking interactions in the evolution of genetic material.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Physical
Long Su, Jichao Sun, Feng Ding, Xinpei Gao, Liqiang Zheng
Summary: The study investigated the oil/water interfacial properties of different zwitterionic surfactant combined with an anionic surfactant. Results showed that the synergistic effect between surfactants is greatly affected by the aromatic cation part of the zwitterionic surfactants. The adsorption mechanisms and compactness of the surfactant monolayer at the oil/water interface vary in different systems, influencing the oil/water interfacial tension.
JOURNAL OF MOLECULAR LIQUIDS
(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.
Review
Chemistry, Inorganic & Nuclear
Pounraj Thanasekaran, Cing-Huei Su, Yen-Hsiang Liu, Kuang-Lieh Lu
Summary: The article highlights the importance of weak interactions in metal-organic frameworks (MOFs) and recent advancements in inducing high conductivity through through-bond and through-space strategies. By utilizing strong orbital overlap bonding and integrating metal-organic linkers within MOFs, conductivity can be induced in typically poor conductive MOFs. Additionally, weak interactions such as p-p stacking, donor-acceptor interactions, hydrogen bonding, and redox pathways play a crucial role in altering the conductivity of MOFs.
COORDINATION CHEMISTRY REVIEWS
(2021)
Article
Chemistry, Multidisciplinary
Olga Serenko, Kirill Skupov, Artem Bakirov, Nina Kuchkina, Zinaida Shifrina, Aziz Muzafarov
Summary: The study revealed that second-generation dendrimers have higher porosity compared to third-generation dendrimers, whose porosity potential is hindered by intermolecular interactions. Placing bulky substituents in the outer layer may be a universal method to create porous materials for all kinds of rigid dendrimers.
Article
Chemistry, Physical
Fazlolah Eshghi, Hossein Eshghi
Summary: Physisorption of Benzaldoxime derivatives on Fullerene was studied, revealing that the Anti-isomers are more stable than Syn-geometries. Global reactivity descriptors showed the impact of donor and acceptor functional groups, particularly -NH2 and -NO2 groups, on the reactivity of the BO compound. The molecular electrostatic potential maps and HOMO-LUMO values indicated the influence of these groups on pi-pi stacking interactions. Additionally, high density and low negative Laplacian indexes in the formed BCPs suggest strong sandwich stacking, especially with -NH2 and -NO2 groups.
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
(2021)
Review
Chemistry, Multidisciplinary
Xiao Zhao, Weihua Zhu
Summary: This article highlights recent advances in the study of the important role of noncovalent interactions in various types of energetic molecular crystals. The specific intermolecular interactions are closely related to the geometric structure, electronic characteristics, thermodynamic properties, detonation parameters, and stability, making them crucial factors in determining the critical performance of the desired energetic crystals.
Article
Chemistry, Multidisciplinary
Yu Zhang, Dong Li, Qihuan Li, Yiwu Quan, Yixiang Cheng
Summary: In this study, a facile and efficient strategy is developed to improve the performance of circularly polarized electroluminescence (CP-EL) devices. Chiral coassembled helix nanofiber host materials are used as the emitting layer, and smartly constructed through intermolecular p-p stacking interactions. The resulting chiral coassembled hosts greatly enhance the performance of a commercially available achiral phosphorescence emitter, achieving high external quantum efficiency and large dissymmetry factor.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Inorganic & Nuclear
Dennis Enkelmann, Gregor Lipinski, Klaus Merz
Summary: 2-cyanopyridine and 4-cyanopyridine were investigated for the controlled synthesis of cocrystals using the pK(a) rule. Cocrystals were designed with oxalic, glutaric, and adipic acids, and analyzed by single crystal X-ray diffraction. UNI Force Field Calculations were used to compare the intermolecular potentials of the main interactions of the crystal structures to gain deeper insight into the aggregation behavior of the designed cocrystals.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Jiri Czernek, Jiri Brus
Summary: In this study, a reliable description of stacked configurations of thiophene-cored systems is provided using high-level quantum chemical approaches. The intermolecular binding strength is quantified using the coupled cluster method and extrapolations to the complete basis set, while the physical origin is investigated using symmetry-adapted perturbation theory. These findings contribute to the understanding of charge transport properties in supramolecular junctions.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Medicinal
Ruben Van Lommel, Tom Bettens, Thomas M. A. Barlow, Jolien Bertouille, Steven Ballet, Frank De Proft
Summary: Non-covalent pi-pi stacking interactions are crucial for the stability and function of biomolecules. This study investigates the effect of halogenation on the stability of 3-methylindole stacking and proposes an expression to predict the interaction stability of stacked halogenated 3-methylindole dimers and halogenated toluene dimers.
Article
Chemistry, Physical
Sibali Debnath, Krishnan Raghavachari
Summary: This study investigates the noncovalent forces involved in the self-assembly of tricarb macrocycles and reveals the major contributing interactions through computational analysis. The results obtained shed light on the stability and construction of 3D structures in tricarb and related compounds.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Environmental Sciences
Velayutham Raja, Ramamoorthy Venkada Lakshmi, Chelladurai Puthiya Sekar, Sabarathinam Chidambaram, Mallanpillai Anathakrishnan Neelakantan
Summary: This investigation focused on health risk assessment of heavy metals in groundwater in an industrial township in Virudhunagar district. The study found that samples collected near the industrial area had higher concentrations of Pb, Cd, and Ni, leading to potential health risks. Carcinogenic and noncarcinogenic risk values indicated that Pb, Cd, Ni, and Cr metals were causing heavy metal contamination and health risks in the study area.
ARCHIVES OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY
(2021)
Article
Chemistry, Inorganic & Nuclear
S. Thalamuthu, M. A. Neelakantan
Summary: A novel phenolato and acetato bridged trinuclear Ni(II) complex [Ni3L2] was synthesized and characterized, showing catalytic activity in urea hydrolysis similar to jack bean urease at the molecular level.
INORGANICA CHIMICA ACTA
(2021)
Article
Chemistry, Analytical
Velayutham Raja, Mallanpillai Anthakrishnan Neelakantan
Summary: The pollution level and noncarcinogenic health risks of fluoride and nitrate in groundwater samples from Ramanathapuram district were calculated. The study found that the fluoride and nitrate concentrations exceeded the recommended values, posing health risks to the inhabitants. The water quality index indicated that a significant portion of the groundwater samples were of poor quality and unsuitable for drinking.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL ANALYTICAL CHEMISTRY
(2023)
Article
Geosciences, Multidisciplinary
R. Venkada Lakshmi, V. Raja, C. Puthiya Sekar, M. A. Neelakantan
Summary: In this study, water samples collected during pre-monsoon and post-monsoon seasons were analyzed for various chemical parameters. The dominant anion and cation orders were identified, and it was revealed that groundwater quality in some places in the study area is unfit for drinking purposes.
JOURNAL OF THE GEOLOGICAL SOCIETY OF INDIA
(2021)
Article
Environmental Sciences
Ramamoorthy Venkada Lakshmi, Velayutham Raja, Sabarathinam Chidambaram, Chelladurai Puthiya Sekar, Mallanpillai Anthakrishnan Neelakantan
Summary: The study evaluated the groundwater quality in Ottapidaram taluk, finding that 45% of the water samples are unsuitable for drinking. The analysis indicated that the region is mainly affected by leaching of salts and industrial pollution. Heavy metals such as chromium and lead contribute to groundwater pollution.
ENVIRONMENTAL MONITORING AND ASSESSMENT
(2021)
Article
Chemistry, Inorganic & Nuclear
K. S. Neethu, S. Sivaselvam, M. Theetharappan, J. Ranjitha, N. S. P. Bhuvanesh, N. Ponpandian, M. A. Neelakantan, M. Kaveri
Summary: A series of nickel(II) and copper(II) complexes incorporating anthracenyl hydrazone ligands were synthesized and characterized using spectroscopic techniques. These complexes exhibited strong cytotoxicity towards cancer cells while showing minimal toxicity towards normal cells. The bio-molecular interactions, antioxidant activity, and apoptotic cell death induction of the complexes were also studied, indicating their potential for further research.
INORGANICA CHIMICA ACTA
(2021)
Article
Biochemical Research Methods
Murugan Theetharappan, Mallanpillai Ananthakrishnan Neelakantan
Summary: The synthesized ODA molecule serves as an efficient fluorescence chemosensor for the selective recognition of Al3+ and Zn2+ ions, with potential applications in live-cell imaging.
JOURNAL OF FLUORESCENCE
(2021)
Article
Chemistry, Analytical
V Raja, Sunil Kumar Sahoo, K. Sreekumar, M. A. Neelakantan
Summary: The study investigates gamma radiation and uranium levels in groundwater samples from Kanniyakumari district, showing variations in gamma dose rate and uranium concentration due to monazite placer deposits and the nature of groundwater. Manavalakurichi and Indranagar junctions are identified as areas of high background radiation, with the alkaline and reductive nature of groundwater minimizing uranium leaching from the monazite placer deposits.
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Dorothy Priyanka Dorairaj, Ya-Fan Lin, Jebiti Haribabu, Theetharappan Murugan, Manmath Narwane, Ramasamy Karvembu, Mallanpillai Ananthakrishnan Neelakantan, Chai-Lin Kao, Chien-Chih Chiu, Sodio C. N. Hsu
Summary: Three Ru(II)-DMSO complexes with different ligands were synthesized and characterized. Among them, complexes 1 and 3 showed significant inhibition on the proliferation of human breast cancer cells by upregulating ROS, ER, and autophagic stress without inducing cell death.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2021)
Article
Chemistry, Physical
M. A. Neelakantan, V Latha, S. Thalamuthu
Summary: The study synthesized and characterized beta-diketone derivatives L1 and L2 with extended conjugation, showing selective inhibitory activity against breast cancer cell lines and inducing apoptosis through ROS production.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Environmental Sciences
Velayutham Raja, Mallanpillai A. Neelakantan
Summary: The outdoor gamma dose rate was measured in southern regions of Tamil Nadu, India, and higher radiation levels were found in the Tirunelveli district due to the topography and presence of radionuclides. The annual effective dose in the study area was higher than the world average, indicating a potential risk of radiation-induced cancer.
ENVIRONMENTAL FORENSICS
(2022)
Article
Chemistry, Physical
P. Kowsalya, M. A. Neelakantan, Nattamai S. P. Bhuvanesh
Summary: A tetranuclear copper(II) complex based on cubane framework was synthesized and characterized using spectral techniques and single-crystal X-ray diffraction. The complex exhibited various intramolecular non-covalent interactions in the solid-state. DFT calculations provided insights into the interactions in the crystal packing.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Toxicology
Velayutham Raja, Mallanpillai Ananthakrishnan Neelakantan
Summary: The study investigates the health risks associated with toxic uranium contamination in the drinking water of Thoothukudi district. The analysis of water samples collected during pre- and post-monsoon seasons reveals a wide range of uranium concentrations. Geochemical modeling studies suggest that the uraninite mineral is under saturated conditions, leading to the distribution of the least soluble U4O9 mineral species. Statistical analysis indicates that the use of nitrogen and phosphate fertilizers may contribute to the dissolution of uranium minerals, resulting in elevated uranium levels in the water samples. The calculated noncarcinogenic risk falls within acceptable limits, indicating that chemical toxicity is a greater concern than the carcinogenic risk.
Article
Environmental Sciences
Velayutham Raja, Mallanpillai Ananthakrishnan Neelakantan
Summary: The present research focuses on determining the sources and concentration of uranium in groundwater from the hard rock aquifer. Analysis of 254 groundwater samples shows uranium concentrations ranging from 0.5 to 113 ppb (pre-monsoon) and 0.5 to 120 ppb (post-monsoon). The study suggests that the low uranium concentrations in the region may be attributed to poor mineral dissolution in the subsurface. The dominant distribution of U4O9 mineral confirms the undersaturation of Uraninite during both seasons. Several samples with high uranium concentrations may be due to fertilizer usage in agricultural activities. The use of GIS technique helps identify uranium-contaminated locations and water quality parameters.
GEOCARTO INTERNATIONAL
(2022)
Article
Geosciences, Multidisciplinary
V Raja, M. A. Neelakantan
Summary: The study analyzed the quality of groundwater and uranium in the Tirunelveli district. The results show that the uranium concentration in the samples ranged from 0.5 to 65 ppb (pre-monsoon) and 0.5-52 ppb (post-monsoon), with most samples falling within the permissible limits for both radiological and chemical toxicity. Geochemical modeling suggests that the lower uranium concentration may be due to the limited dissolution of uranium with the predominant species of U4O9. The spatial distribution map highlights the regions where uranium and other water quality parameters are polluted.
JOURNAL OF EARTH SYSTEM SCIENCE
(2023)