Article
Chemistry, Multidisciplinary
Debotra Sarkar, Sayan Dutta, Catherine Weetman, Emeric Schubert, Debasis Koley, Shigeyoshi Inoue
Summary: This study presents the unique electronic properties of bis-NHC stabilized germyliumylidenes and their applications in various chemical reactions, showing both Lewis basic and Lewis acid nature.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Review
Chemistry, Inorganic & Nuclear
Takashi Komuro, Yumiko Nakajima, Jun Takaya, Hisako Hashimoto
Summary: This review summarizes recent progress in the chemistry of transition metal complexes supported by multidentate chelate ligands, focusing on the incorporation of electropositive Group 13 and Group 14 elements as coordinating atoms. These electropositive element-based ligands offer unique functionalities and have applications in catalysis.
COORDINATION CHEMISTRY REVIEWS
(2022)
Article
Chemistry, Inorganic & Nuclear
Huaijun Sun, Chao Zhang, Weiyi Xia, Ling Tang, Renhai Wang, Georgiy Akopov, Nethmi W. Hewage, Kai-Ming Ho, Kirill Kovnir, Cai-Zhuang Wang
Summary: Using a combination of deep machine learning and first principles calculations, new energetically favorable ternary compounds have been efficiently discovered, demonstrating the ability to explore crystal structures and accelerate material discovery.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Yunfeng Zhang, Xiaojun Li, Jun Lu, Shuna Li, Yunguang Zhang
Summary: The structure, chemical stability, electronic property, spherical aromaticity, and bonding of neutral Au@X12 (X = Ge, Sn, Pb) clusters and their anions were systematically investigated using density-functional theory (DFT) calculations. It was found that Au@Ge12 displayed bicapped pentagonal prism geometry, while Au@X12 (X = Sn, Pb) exhibited perfect icosahedral geometry. The high chemical stabilities of these clusters were attributed to spherical aromaticity and delocalized chemical bonding.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Rui-Ying Wang, Jing-Xia Wang, Jianfeng Jia, Hai-Shun Wu
Summary: The growth pattern and electronic properties of Cu-n clusters supported on rutile TiO2(1 1 0) surface were studied using density functional theory. Results showed stability patterns of the clusters and charge transfer phenomena between Cu-n clusters and TiO2 surface.
APPLIED SURFACE SCIENCE
(2021)
Article
Crystallography
Magdalena Siedzielnik, Dimitrios A. Pantazis, Jakub Bruniecki, Kinga Kaniewska-Laskowska, Anna Dolega
Summary: Three novel Ni complexes with a Schiff base ligand were described, with the coordination mode altered due to the presence of a methoxy substituent. Partial hydrolysis of the ligand was observed during synthesis, and DFT calculated structures of similar complexes were compared to account for this phenomenon.
Article
Chemistry, Inorganic & Nuclear
Alexey A. Milov, Ruslan M. Minyaev, Vladimir I. Minkin
Summary: This study investigates the structures and stability of symmetric Group 14 bis-atranes and their analogs using density functional theory and AIM analysis. The findings reveal the presence of competing multicenter bonding mechanisms and a flip-flop effect.
JOURNAL OF ORGANOMETALLIC CHEMISTRY
(2022)
Article
Chemistry, Organic
Somayeh Rahmati, Mojgan Ayoubi-Chianeh, Mohamad Z. Kassaee
Summary: We investigated the reactivity of group-14 substituted germylenes towards H2 using density functional theory. The analysis showed that the reactivity increased as the germylene substitution changed from C to Sn. This was attributed to the improvement in sigma-donation interaction and reduction in steric repulsion.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Soyoung Jeon, Yuri Jeong, Le Ngoc Tram Anh, Jeyun Ju, Daeheum Cho, Yoon Jung Jang, Ryuya Tokunaga, Shinya Hayami, Kil Sik Min
Summary: This work presents novel enantiopure mononuclear complexes with unique structural features. Some of the complexes exhibit strong fluorescence due to special interactions between the complexes and their coordinated ligands.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Cristiana Cesari, Beatrice Berti, Francesco Calcagno, Cristina Femoni, Marco Garavelli, Maria Carmela Iapalucci, Ivan Rivalta, Stefano Zacchini
Summary: The study revealed a case of polymerization isomerism in cluster chemistry when [Co(CO)(4)](-) reacts with M(I) compounds (M = Cu, Ag, Au), resulting in the formation of trinuclear clusters with unique molecular structures. This phenomenon was further explored both experimentally and theoretically, demonstrating that dimerization occurs in the solid state only with Ag species, while Cu and Au species exist as monomers.
Article
Biochemistry & Molecular Biology
Antonio Nuno Guerreiro, Ilidio B. Costa, Antonio B. Vale, Maria Helena Braga
Summary: In this study, the properties of SiO2, SiO, and SnO2 oxides were investigated through experiments and simulations, and their applications in various fields were discussed. The most exciting finding was the potential presence of interesting phenomena in SiO, while SiO2 exhibited stable insulating properties.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Applied
Ruo-Nan Bian, Ji-Fa Wang, Xin Xu, Xiu-Yan Dong, Yu-Jie Ding
Summary: A new asymmetric Salamo-based ligand H2L was synthesized for the formation of mononuclear, dinuclear, and trinuclear transition metal (II) complexes with Cu(II), Co(II), and Ni(II) ions, showing different coordination modes. Optical properties including UV-Vis, IR, and fluorescence were investigated, while antibacterial activities of the complexes were explored, revealing enhanced inhibitory effects with increasing concentrations.
APPLIED ORGANOMETALLIC CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Carena L. Daniels, Eunbyeol Gi, Benjamin A. Atterberry, Rafael Blome-Fernandez, Aaron J. Rossini, Javier Vela
Summary: Heterobimetallic complexes have diverse structures and reactivities, and can serve as single-source precursors for synthesizing binary intermetallic compounds. This study investigates the binding energies of phosphorous-based ligands and the reactivity of heterobimetallic complexes, showing that stronger binding ligands inhibit access to active sites. The findings provide insights into ligand-binding energetics and predict reactivity as precursors and catalysts.
INORGANIC CHEMISTRY
(2022)
Review
Chemistry, Multidisciplinary
Chenxi Duan, Chunming Cui
Summary: Low valent group 14 compounds with diazaborolyl substituents exhibit unique structures and reactivity due to the combination of sigma-electron donation and steric hindrance. The modulation of the HOMO-LUMO gap by the diazaborolyl substituents results in novel reaction patterns in the activation of small molecules and inert chemical bonds.
CHEMICAL SOCIETY REVIEWS
(2024)
Article
Chemistry, Inorganic & Nuclear
A. Ziolkowska, N. Szynkiewicz, J. Ryl, L. Ponikiewski
Summary: The reactivities of two selected phosphanylphosphaalkenes, Ph2C=P-PtBu2 (1a) and (p-MeO-Ph)(2)C=P-PtBu2 (1b), towards CuCl, AgCl and (tht)AuCl (tht = tetrahydrothiophene) were investigated. New phosphanylphosphaalkene dimeric and monomeric complexes (Cu and Ag dimeric, and Au monomeric) were formed as a result. All obtained products were stable in air and moisture, and were insensitive to light.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Ruksana Akhtar, Sandeep H. Kaulage, Mayur P. Sangole, Srinu Tothadi, Parameswaran Parvathy, Pattiyil Parameswaran, Kirandeep Singh, Shabana Khan
Summary: In this study, two new silylene-phosphine-based hybrid ligands were synthesized and used to prepare four-coordinate metal complexes. The redox and magnetic properties of these complexes were investigated using various experimental techniques and theoretical calculations. The results showed that the complexes exhibited paramagnetic behavior.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Puthan Veetil Muhasina, Pattiyil Parameswaran
Summary: This study investigates the stability, bonding and reactivity of a series of compounds consisting of an electron-donor group and an electron-donor ligand, with non-bonding electrons. The ground states of these compounds are found to have a central carbon atom with a lone pair of electrons and an unpaired electron. The spin transition from pi- to sigma-type orbitals is observed as the pi-acceptor strength of the donor ligand increases.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Sneha Parambath, S. J. Jishnu Narayanan, Pattiyil Parameswaran
Summary: The structure, bonding, and reactivity of nitrogen-containing beryllium compounds were investigated at the theoretical level. It was found that the best bonding representation is an interaction between Be+ and the ligands. Both compounds exhibited high proton and hydride affinity, indicating their ambiphilic reactivity. These compounds showed exothermic reaction energy for adduct formation with electron donor ligands.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Yi Ding, Samir Kumar Sarkar, Mohd Nazish, Paul Niklas Ruth, Regine Herbst-Irmer, Shahila Muhammed, Pattiyil Parameswaran, Dietmar Stalke, Herbert W. Roesky
Summary: This study describes the redox reaction of bis(germylene) with Me3SiN3, yielding two distinct products. The compounds were characterized by spectroscopic techniques and structural analysis. Density functional theory calculations revealed that one of the compounds has a pseudo-germylimine structure.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Athulya Kadeprath Satheesan, Lakshmi V. Nair, Jishnu Sai Gopinath, Pattiyil Parameswaran, Chandrasekharan Keloth
Summary: We report the nonlinear absorptive and refractive properties of platinum-17 (Pt17) metal nanoclusters stabilized by carbon monoxide and triphenyl phosphine ligands. The studies reveal molecule-like behavior and discrete energy levels at the focus. The clusters also exhibit lower optical limiting threshold value and self-defocusing behavior against intense optical radiation. Additionally, we demonstrate the enhancement in the absorptive nonlinearity of the synthesized clusters through photonic crystal cavity-assisted intense field localization in the defect layer.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Inorganic & Nuclear
Jabed Hossain, Jishnu Sai Gopinath, Srinu Tothadi, Pattiyil Parameswaran, Shabana Khan
Summary: In this study, the complexation reaction of silylene and germylene with copper(I) salts was demonstrated, and the resulting complexes were utilized as efficient catalysts in CuAAC reaction. The molecular structures of the copper complexes were determined through X-ray diffraction studies, and density functional theory studies revealed the catalytic mechanism.
Article
Chemistry, Inorganic & Nuclear
Diana Mathew, Pattiyil Parameswaran
Summary: In this study, meso-aryl BODIPYs were designed as a structural motif for the transformation from aggregation-caused quenching (ACQ) to aggregation-induced emission (AIE). A series of meso-aryl BODIPY derivatives were synthesized and their photophysical properties were analyzed. The emission properties were found to be correlated with the flexibility of the aromatic ring. Decorating BODIPYs with polycyclic aromatic systems inhibited pi-pi stacking and allowed for the conversion of planar aryl luminophores from ACQ to AIEgens. The meso-pyrene BODIPY derivative also exhibited excellent mechanofluorochromic behavior.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Mohd Nazish, Christina M. M. Legendre, Yi Ding, Bastian Schluschass, Brigitte Schwederski, Regine Herbst-Irmer, Parameswaran Parvathy, Pattiyil Parameswaran, Dietmar Stalke, Wolfgang Kaim, Herbert W. W. Roesky
Summary: A successful selective reduction of X2B-Tip (Tip= 1,3,5-Pr- i (3)-C6H2, X = I, Br) with KC8 and Mg metal, respectively,in the presence of a hybrid ligand (C6H4(PPh2)LSi) leads to a stable low-valent five-membered ring as a boryl radical [C6H4(PPh2)LSiBTip][Br](1) and neutral borylene [C6H4(PPh2)LSiBTip] (2). Compound 2 reacts with 1,4-cyclohexadiene, resulting in hydrogen abstraction to afford the radical [C6H4(PPh2)LSiB(H)Tip](3). Quantum chemical studies reveal that compound 1 is a B-centered radical, and compound 2 is a phosphane and silylene stabilized neutral borylene in a trigonal planar environment, whereas compound 3 is an amidinate-centered radical. Although compounds 1 and 2 are stabilized by hyperconjugation and pi-conjugation, they display high H-abstraction energy and basicity, respectively.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Mohd Nazish, Christina M. Legendre, Nico Graw, Regine Herbst-Irmer, Shahila Muhammed, Pattiyil Parameswaran, Dietmar Stalke, Herbert W. Roesky
Summary: This study presents a method for preparing chain-type unsaturated molecules with low oxidation state Si(I) and Sb(I), and their characteristics of sigma-type lone pairs and pseudo-pi bonds are investigated. The formation of the pseudo-pi bond is through the hyperconjugative transfer of the pi-type lone pair at Sb to the Si-N sigma* MO.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Sneha Parambath, Vishnu Thannimangalath, Pattiyil Parameswaran
Summary: The structure, chemical bonding, and reactivity of neutral 16 valence electrons transition metal complexes of beryllium were studied. Dative quadruple bonds between the transition metal and beryllium were observed, with the strength varying based on the ligands coordinated to the transition metal. The beryllium center showed ambiphilic reactivity due to the M-Be dative quadruple bonds, as indicated by high proton and hydride affinity values.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Rinsha Cholasseri, Pattiyil Parameswaran
Summary: Locked azobenzenes (LAB) derivatives are studied for their thermodynamic stability and vertical excitation energy in the presence of tetraethyl ammonium ion (TEA) substituent and KcsA K+-ion channel protein environment. It is found that the Z-isomer is more thermodynamically stable than the E-isomer. The substitution of tetraethyl ammonium ion does not affect the thermodynamic stability, but it is reversed in the protein environment. The photochemistry of LAB is unaffected by para-substituted TEA, but the geometrical changes imposed by the protein decrease the vertical excitation energy.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Organic
S. Shurooque Kanneth, Diana Mathew, Pattiyil Parameswaran, Anjali K. Sajeev, K. N. Narayanan Unni, Lakshmi Chakkumkumarath
Summary: Structurally simple and synthetically straightforward molecules based on 1,4-dihydropyridine (DHP) have been studied for their unique photophysical properties. By introducing different substituents, such as electron-withdrawing groups and alkyl or alkylaryl groups, on the periphery of DHP, interesting photophysical properties like negative solvatochromism and aggregation-induced emission (AIE) can be achieved. Additionally, variations in molecular packing in the crystal lattice contribute to the tuning of solid-state emission properties. The aggregates of these molecules are effective in detecting aromatic volatile organic compounds (VOCs), with p-xylene showing a significant enhancement in emission.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Diana Mathew, Chellaiah arunkumar, Subramaniam Sujatha, Pattiyil Parameswaran
Summary: We demonstrate the synthesis of three meso-substituted BODIPYs as fluorimetric chemosensors for detecting fluoride ions in organic solvents. The BODIPYs show strong absorption and emission in the visible region and can form adducts with fluoride ions, resulting in a non-fluorescent state. These adducts can revert back to the fluorescent state when exposed to protic solvents, making them reversible sensors.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Editorial Material
Chemistry, Physical
Moushakhi Ghosh, Shabana Khan
Article
Chemistry, Multidisciplinary
Diana Mathew, Santanu Sasidharan, Prakash Saudagar, Subramaniam Sujatha, Pattiyil Parameswaran
Summary: We synthesized and studied the photophysical properties of carbazole BODIPY derivatives, including mono- and di-brominated versions. These compounds exhibit red-shifted fluorosolvato/vapochromism due to twisted intramolecular charge transfer (TICT) and show aggregation-induced emission (AIE) behavior. Additionally, we discovered their potential as anti-leishmanial compounds against Leishmania donovani promastigotes.
NEW JOURNAL OF CHEMISTRY
(2023)
