Article
Crystallography
Mezna Saleh Altowyan, Eman M. Fathalla, Dalia Hawas, Jorg H. Albering, Assem Barakat, Morsy A. M. Abu-Youssef, Saied M. Soliman, Taher S. Kassem, Ahmed M. A. Badr
Summary: This article presents the synthesis and crystal structures of three heteroleptic complexes of Zn(II) and Cd(II) with pyridine ligands. The supramolecular structures and important interactions of these complexes were elucidated using Hirshfeld analysis.
Article
Chemistry, Multidisciplinary
Pretam Kumar, Antonio Frontera, Sushil K. Pandey
Summary: The article highlights the important role of Spodium bonding (SpB) in Zn(ii) and Cd(ii) complexes, and presents the synthesis and characterization of two new d(10)-metal dithiophosphate complexes. X-ray crystallography analyses reveal that both complexes are dinuclear with a complex molecular structure.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Hui-Shi Bin, Hai Hu, Jun Wang, Lu Lu, Mohd Muddassir, Devyani Srivastava, Ratna Chauhan, Yu Wu, Xiaoxiong Wang, Abhinav Kumar
Summary: Metal-organic frameworks (MOFs) are unique multimodal materials used as photocatalysts to decompose lethal molecules in wastewater. Two new MOFs, [Zn2(L)(H2O)(bbi)] and [Cd2(L)(bbi)], were synthesized and characterized. MOF 1 demonstrated better photocatalytic performance than MOF 2 in degrading nitrophenolic compounds, specifically p-nitrophenol (PNP).
Article
Chemistry, Physical
Fei Yuan, Yan Wu, Chun-Mei Yuan, Hai-Xia Ma, Cheng-Fang Qiao, Bao-Yue Cao, Chun-Sheng Zhou, Devyani Srivastava, Abhinav Kumar
Summary: Three new complexes with similar mononuclear structures have been synthesized and characterized. They form 3D supramolecular networks through intermolecular hydrogen bonding and π-π stacking interactions. The weak interactions in their frameworks have been assessed using Hirshfeld surface analyses. The thermal stabilities, magnetic and photoluminescence properties of these complexes have also been investigated.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Jia-Bin Li, Han-Wen Zheng, Min Wu, Qiong-Fang Liang, Dong-Dong Yang, Xiang-Jun Zheng
Summary: Research on derivatives of salicylaldehyde Schiff bases and their complexes has shown that they mainly crystallize in the enol form. Self-assembly of specific compounds can result in complexes with ligands existing in different coordination modes in both enol and keto forms, leading to mechanochromic luminescence properties. The mechanochromic luminescence mechanism in some complexes is attributed to crystalline-to-amorphous state transformation, while in others it is mainly due to the self-absorption effect. Xerogels synthesized for further study exhibit variable and adjustable fluorescence properties, explaining the impact of molecular packing.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Physical
Dingqi Xiong, Yuyan Li, Zhan Shi, Tianrui Qin, Duqingcuo Li, Pengkun Fu, Qinglin Yang, Yanyan Zhu, Xiuyan Dong
Summary: In this study, three new complexes with three-periodic structures were synthesized by hydrothermal method, and their topologies, intermolecular interactions, and optical properties were analyzed.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Inorganic & Nuclear
Sakshi, Sadhika Khullar
Summary: This work explores the chemistry of a flexible polyether based dicarboxylic acid with four different cadmium salts, revealing distinct coordination modes and crystal structures. The compounds were characterized using various spectroscopic and microscopic methods, with their thermal behavior and luminescence properties also investigated.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Crystallography
Saied M. Soliman, Ayman El-Faham, Assem Barakat, Alexandra M. Z. Slawin, John Derek Woollins, Morsy A. M. Abu-Youssef
Summary: Through X-ray crystallography, we synthesized and elucidated the structures of two IIB group complexes [Cd(DMPT)Cl-2] (6) and [Zn(DMPT)Cl-2] (7). Both complexes crystallized in the monoclinic crystal system, with different lattice parameters. Complex 6 exhibited a square pyramidal coordination environment, while complex 7 showed an intermediate between trigonal bipyramidal and square pyramidal coordination. Hirshfeld calculations revealed that hydrogen bonding interactions played a significant role in the supramolecular structure of both complexes.
Article
Chemistry, Multidisciplinary
Xiao-Ling He, Fu-Hui Huang, Chun-Ming Zhang, Zhen Dong, Bin-Quan Wang
Summary: Two new Zn(II)/Cd(II) coordination polymers were synthesized and evaluated for their therapeutic and protective activities against laryngeal carcinoma. The compounds showed inhibitory activity against the viability of laryngeal carcinoma cells and the underlying mechanism was explored.
Article
Chemistry, Inorganic & Nuclear
Mengyu Niu, Xiaoping Yang, Yanan Ma, Wenxin Hao, Xilong Leng, Desmond Schipper
Summary: In this study, two NIR luminescent Zn(II)/Cd(II)-Yb(III) complexes were synthesized using a Schiff base ligand with a binaphthyl backbone. The Cd(II)-Yb(III) complex 2, with a triangular structure, showed interesting luminescent sensing activity towards antibiotics CPFX and NFX, unaffected by the presence of other antibiotics tested.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Akhtaruzzaman, Baishakhi Pal, Samim Khan, Basudeb Dutta, Sanobar Naaz, Suvendu Maity, Prasanta Ghosh, Partha Pratim Ray, Mohammad Hedayetullah Mir
Summary: A new Cd(II)-based 2D coordination polymer has been synthesized and compared with a similar CP based on Zn(II), showing that the Cd(II)-based CP exhibits better performance for electronic device applications.
Article
Biochemical Research Methods
Hui Liu, Wei-Wei Zhi, Xue-Zhi Liu
Summary: This article discusses the synthesis of two new supramolecular frameworks and their potential application in cardiovascular disease treatment. The inhibitory effects of these frameworks on IL-6 and IL-18 were experimentally validated, and the mechanism of activating the AMPK signaling pathway was studied.
JOURNAL OF FLUORESCENCE
(2022)
Article
Chemistry, Physical
Chunyu Wang, Huijuan Wang, Jing Wang
Summary: Two new Zn(II) and Cd(II)-based metal-organic compounds were synthesized through self-assembly. Their crystal structures were determined by X-ray diffraction analysis. Additionally, their luminescent properties were investigated.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Sk Khalid Rahaman, Taposi Chatterjee, Basudeb Dutta, Goutam Pramanik, Saikh Mohammad Wabaidur, Essam A. Al-Ammar, Maria Christy, Mohammad Hedayetullah Mir, Seikh Mafiz Alam
Summary: A Zn(II) based coordination polymer (CP) [Zn2(cis,cis-muco)2(bpe)2(H2O)2] (1) with a one-dimensional zig-zag chain and distorted tetrahedral Zn(II) center has been synthesized. The 1D chain forms a two-dimensional supramolecular architecture through hydrogen bonding interactions. The compound exhibits semiconducting nature, which is confirmed by both theoretical calculations and experimental optical study. Therefore, it can be used for the fabrication of semiconducting devices.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Inorganic & Nuclear
Wen-Jing Zhou, Li-Xiao Ma, Le-Yan Li, Xin Wang, Bao-Long Li, Hai-Yan Li, Chuan-Jiang Hu
Summary: Two coordination polymers with different two-dimensional structures were synthesized and characterized, and both showed high photocatalytic activities for dye degradation. One of the materials exhibited better photocatalytic performance.
Article
Biochemistry & Molecular Biology
Carolina E. Galvez, Mariana Rocha, Margarita B. Villecco, Gustavo A. Echeverria, Oscar E. Piro, Maria del H. Loandos, Diego M. Gil
Summary: The compound 9-hydroxyeucaliptol was synthesized and characterized using various spectroscopic techniques, with its molecular geometry investigated both experimentally and theoretically. The crystal structure of 9-hydroxyeucaliptol reveals a specific arrangement stabilized by hydrogen bonding, with significant contributions from electrostatic energy in the supramolecular assembly.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Chemistry, Inorganic & Nuclear
Mariana Rocha, Gustavo A. Echeverria, Oscar E. Piro, Jorge L. Jios, Sonia E. Ulic, Diego M. Gil
Summary: A new trifluoromethyl-1,5-benzodiazepine (BDZP) was synthesized in ethanol, exhibiting Enol-imine and Keto-enamine tautomeric forms in the solid state. The crystal packing of BDZP is stabilized by various interactions, including dispersion interactions prevailing over electrostatic energy. Hirshfeld surface analysis and DFT calculations were used to evaluate these interactions and visualize the topology of the crystal packing.
JOURNAL OF FLUORINE CHEMISTRY
(2021)
Article
Chemistry, Physical
Zouaoui Setifi, Fatima Setifi, Christopher Glidewell, Diego M. Gil, Alexey Kletskov, Jorge Echeverria, Masoud Mirzaei
Summary: The study reports the solvothermal synthesis and structural characterization of a new high-spin iron(II) complex, which crystallizes in a triclinic space group with centrosymmetry and sheet-like stacking structure. The Fe-N distances indicate a high-spin configuration. Through Hirshfeld surface analysis and computational tools, non-covalent interactions in the crystal structure were studied.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Juan J. Pina, Diego M. Gil, Hiram Perez
Summary: This study provides a comprehensive evaluation of intermolecular interactions in four stable Forms of Acyclovir. Various types of interactions, including non-classical C?H???O H-bonds, ?...? and lone-pair...? interactions, have been geometrically and energetically revealed. Additionally, quantifications of lattice energies and intermolecular interaction energies were done using the PIXEL method.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Medicinal
Inmaculada Velo-Gala, Miquel Barcelo-Oliver, Diego M. Gil, Josefa M. Gonzalez-Perez, Alfonso Castineiras, Alicia Dominguez-Martin
Summary: The study synthesized and characterized three novel Cu(II) complexes involving acyclovir and N-(2-hydroxyethyl)ethylenediamine, and deeply investigated molecular recognition using various methods, showing the significant impact of non-covalent interactions on molecular recognition patterns.
Article
Chemistry, Physical
Muhammad Naeem Ahmed, Komal Nadeem, Hina Andleeb, Masoome Sheikhi, Zahid Majeed, Syed Wadood Ali Shah, Muhammad Nawaz Tahir, Mariana Rocha, Diego M. Gil
Summary: Two new bis-1,3,4-oxadiazole derivatives were synthesized, characterized, and their crystal structures were studied by X-ray diffraction analysis. Compound 1 exhibited better AChE inhibitory activity compared to compound 2, as indicated by IC50 values. Molecular docking analysis suggested that the compounds could act as bulky-blockers of the ACh entrance into the active site gorge of AChE.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Crystallography
Raquel Alvarez-Vidaurre, Alfonso Castineiras, Antonio Frontera, Isabel Garcia-Santos, Diego M. Gil, Josefa M. Gonzalez-Perez, Juan Niclos-Gutierrez, Rocio Torres-Iglesias
Summary: This work focuses on the preparation of pyridine-3-carbohydrazide cocrystals with two alpha-hydroxycarboxylic acids, characterized by single crystal X-ray crystallography to determine their three-dimensional molecular structure and hydrogen bonding interactions. The study highlights the consistent hydrogen bonding patterns involving the carboxylic acid and the variations in hydrogen bonding sites on the pyridine ring N atom of isoniazid backbone based on steric influences of derivative groups. Hirshfeld surface analysis and Density-functional theory calculations were also performed to further characterize and rationalize the non-covalent interactions.
Article
Chemistry, Physical
Muhammad Naeem Ahmed, Sadia Shabbir, Bakhtawar Batool, Tariq Mahmood, Umer Rashid, Khawaja Ansar Yasin, Muhammad Nawaz Tahir, M. L. Arias Cassara, Diego M. Gil
Summary: The present work focuses on the synthesis, characterization, and in silico studies of a newly synthesized compound, revealing its inhibition effect on lipoxygenase (LOX) in vitro. Docking studies demonstrated important interactions and binding energy of the compound compared to standard drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Alfonso Castineiras, Nuria Fernandez-Hermida, Isabel Garcia-Santos, Lourdes Gomez-Rodriguez, Diego M. Gil, Antonio Frontera
Summary: A new series of 5-acetylbarbituric based thiosemicarbazones have been synthesized and characterized using various methods, with the three-dimensional molecular structures of three compounds determined by single crystal X-ray crystallography. The supramolecular features of the X-ray structure and H-bonding networks observed were also studied, along with unconventional pi-stacking dimers.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Muhammad Naeem Ahmed, Mehreen Ghias, Syed Wadood Ali Shah, Mohammad Shoaib, Muhammad Nawaz Tahir, Muhammad Ashfaq, Mahmoud A. A. Ibrahim, Hina Andleeb, Diego M. Gil, Antonio Frontera
Summary: This study reports the synthesis and X-ray characterization of three dichlorophenyl substituted 3-hydroxy-chromen-4-one derivatives, showing different solid-state architectures influenced by the Cl-substituents. One isomer forms directional halogen bonding interactions, and the docking results suggest compound 1 has the strongest binding interactions with soybean lipoxygenase. The molecular docking results are consistent with the bioactivity data against lipoxygenase.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Muhammad Naeem Ahmed, Murtaza Madni, Shaista Anjum, Saiqa Andleeb, Shahid Hameed, Abdul Majeed Khan, Muhammad Ashfaq, Muhammad Nawaz Tahir, Diego M. Gil, Antonio Frontera
Summary: This manuscript describes the synthesis and X-ray characterization of three organic compounds, analyzes the structural directing role of various noncovalent interactions, and investigates the existence and importance of halogen and chalcogen bonding interactions. The energetics were studied using DFT calculations and Hirshfeld surface analysis, while quantum theory of atoms in molecules and the noncovalent interaction index (NCIplot) were used to analyze the interactions.
Article
Chemistry, Multidisciplinary
Hiram Perez, Alejandro Di Santo, Oscar E. Piro, Gustavo A. Echeverria, A. Cano, M. Gonzalez, J. Rodriguez-Hernandez, A. Ben Altabef, Antonio Frontera, Diego M. Gil
Summary: Five new transition metal nitroprussides with 1-methylimidazole have been synthesized and characterized. The complexes are 2D coordination polymers and their supramolecular self-assembly is governed by non-classical bonding interactions.
Article
Chemistry, Multidisciplinary
Muhammad Naeem Ahmed, Muneeba Arif, Hina Andleeb, Syed Wadood Ali Shah, Ifzan Arshad, Muhammad Nawaz Tahir, Mariana Rocha, Diego M. Gil
Summary: Three new hydrazide-based Schiff bases were synthesized in good yields and characterized by various analytical techniques, revealing stable crystal structures maintained by multiple intermolecular interactions. These compounds displayed better activity than the standard indomethacin in vitro studies and were further analyzed using various methods to study their interactions.