Article
Chemistry, Physical
Ghodrat Mahmoudi, Habibar Chowdhury, Barindra Kumar Ghosh, Maciej Kubicki, Agata Bartyzel, Jonathan M. White, Ibon Alkorta, Atash Gurbanov, Damir A. Safin
Summary: In this study, new discrete mononuclear heteroleptic zinc(II) halido complexes and a zinc(II) pseudohalido complex were reported and their crystal structures were analyzed. The complexes exhibit similar molecular structures with 1 and 2 being fully isostructural, and their crystal packing is determined by various hydrogen bonding and stacking interactions. Hirshfeld surface analysis and DFT calculations provide further insights into the interactions responsible for the crystal packing and the construction of 3D supramolecular frameworks.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Suparna Tripathi, Anowar Hossain, Saikat Kumar Seth, Subrata Mukhopadhyay
Summary: Three versatile 4'-substituted 2,2':6',2''-terpyridine compounds with different substitutions have been synthesized and structurally characterized. The crystal structures show stabilization through C-H⋯π and π-π stacking interactions. Intermolecular interactions were quantified and characterized using Hirshfeld surface analyses and Bader's AIM theory.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Multidisciplinary Sciences
Jishnunil Chakraborty
Summary: This study investigates the nature of weak noncovalent interactions in the self-assembled dimers of two metal complexes using density functional theory. The results provide insights into the structural patterns and physical components of interaction energies, and further analysis is conducted using absorption spectra and reactivity parameters.
Article
Chemistry, Multidisciplinary
Samiul Islam, Prantika Das, Suparna Tripathi, Subrata Mukhopadhyay, Saikat Kumar Seth
Summary: The structural characterization of crystals of penta(carboxymethyl)diethylenetriamine has been performed through single-crystal X-ray diffraction analysis. The analysis reveals the importance of various noncovalent interactions in determining crystal packing and solid-state supramolecular assembling behavior.
Article
Chemistry, Physical
Abduvakhid Jumabaev, Utkirjon Holikulov, Hakim Hushvaktov, Noureddine Issaoui, Ahmad Absanov
Summary: This study investigates the impact of ethanol on the vibrational modes of ortho-aminobenzoic acid (OABA) through Raman and FTIR spectroscopy. Molecular interactions between OABA and ethanol molecules are analyzed using various methods based on the B3LYP/6-311++G(d,p) basis set. The study focuses on the solvent’s effect on the C=O stretching vibration of OABA at different concentrations. The formation of the most stable OABA-ethanol complex is determined, and its Raman and IR spectra are simulated. Theoretical and experimental results show good agreement, and the mechanism of intermolecular and intramolecular charge transfer is studied using Mulliken atomic charge distribution and NBO analysis. The interaction between OABA and ethanol is primarily attributed to the carboxyl group of OABA and the hydroxyl group of ethanol.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Javeena Hussain, Parul Sahrawat, Pankaj Dubey, Sivapriya Kirubakaran, Vijay Thiruvenkatam
Summary: This study reported the synthesis and single-crystal X-ray crystallographic study of four novel acridone derivatives from the perspective of crystal engineering, based on comprehensive analysis of Hirshfeld surfaces, 2D fingerprint plots, and DFT studies. The analysis of single-crystal structures revealed various intermolecular interactions between the compounds, such as C - H⋯O, C - H⋯C/π, and π-π (C⋯C) stacking interactions, which are responsible for the arrangement and amplification of molecular assembly.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Crystallography
Ahmed T. A. Boraei, Matti Haukka, Ahmed A. M. Sarhan, Saied M. Soliman, Assem Barakat
Summary: In the synthesized pyran-2,4-dione derivatives, intra and intermolecular interactions play crucial roles in molecular conformations and crystal stabilites, with Hirshfeld calculations used to quantitatively analyze different intermolecular interactions. The X-ray structure of a specific pyran-2,4-dione derivative was determined, revealing important O⋯H hydrogen bonds and closed-shell interactions. The compounds exhibit polar characteristics with different charged regions, as explored through molecular electrostatic potential maps.
Article
Chemistry, Physical
Jayasudha Nehru, Nandhini Chakkarapani, Venkatachalam Rajakannan, Jose Kavitha Savaridasson, T. Amutha, Subramanian Uma Maheshwari, Madhukar Hemamalini
Summary: In this study, acetophenone and substituted aldehydes were condensed with a NaOH catalyst to produce chalcones. X-ray diffraction analysis was used to enhance the determination of the molecular structures. The Density Functional Theory (DFT) was employed to evaluate the optimized molecular structures. The energy band gaps of compounds (I) and (II) were determined using the Kubelka-Munk function and Tauc's plot. The thermal analysis confirmed the purity of compounds (I) and (II) without decomposition before the melting point. Two-dimensional fingerprint plots and Hirshfeld surface analysis were used to calculate the intermolecular contacts in the compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Samiul Islam, Suparna Tripathi, Anowar Hossain, Saikat Kumar Seth, Subrata Mukhopadhyay
Summary: This study reports the synthesis of two new complexes through a pH-dependent reaction and characterizes their structures using X-ray diffraction analysis and intermolecular interaction analysis.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Nourdine Boukabcha, Abdelmadjid Benmohammed, Mohammed Hadj Mortada Belhachemi, Meriem Goudjil, Salem Yahiaoui, Youcef Megrouss, Ahmed Djafri, Nawel Khelloul, Zohra Douaa Benyehlou, Ayada Djafri, Abdelkader Chouaih
Summary: This study evaluates and understands the structural and vibrational properties of FBID using a combination of theoretical and experimental methods. The results indicate that FBID exhibits good charge transfer interaction and nonlinear optical (NLO) properties, with the most reactive sites being around the oxygen atoms. The intermolecular interactions were analyzed using Hirshfeld surface analysis and the reduced density gradient (RDG) method.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Yeshwinder Saini, Sheena Mahajan, Kamal K. Kapoor, Geeta Hundal, Saikat Kumar Seth
Summary: Three ninhydrin derivatives (2-4) were synthesized and characterized by single crystal X-ray diffraction. The solid-state structures of these compounds show various intermolecular interactions, including C-H ... π, π-π, and lone-pair ... π interactions. The analysis through Hirshfeld surface reveals both similarities and differences in these interactions among the compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Aleksandar M. Okljesa, Vidak N. Rai, Dimitar S. Jakimov, Olivera R. Klisuri
Summary: In this study, five new tetrazole-tethered steroids were synthesized and characterized. The intermolecular interactions observed in the crystals were analyzed, and the compounds were evaluated for their antiproliferative activity against various cancer cell lines. Three of the compounds exhibited high activity against the cancer cell lines without cytotoxicity towards noncancerous cells.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Aleksandar M. Okljesa, Olivera R. Klisuric
Summary: A synthesis of two new disubstituted tetrazoles was reported, characterized by various analysis methods. Both tetrazole rings were found to be involved in the strongest intermolecular interactions in the crystals. The molecular electrostatic potentials correlated well with the Hirshfeld surface and NCI plots, revealing differences in stability and reactivity between the two regioisomers.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Biochemistry & Molecular Biology
Mahdi Rezaei-Sameti, Zohre Iraji Borojeni
Summary: In this study, the interaction between the 5-fluorouracil (5FU) drug and the nucleobases of DNA and RNA (A, G, C, U, and T) was investigated using density functional theory (DFT). The optimized complexes at different levels of DFT theory were analyzed for adsorption energy, thermodynamic parameters, and molecular properties. The results suggest that the bonding between the 5FU drug and the nucleobases is mainly electrostatic or hydrogen bond type, and the interactions with C and G nucleobases are stronger than with other nucleobases. This study provides insights into the mechanism of interaction between the 5FU drug and nucleobases of DNA and RNA.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
Pradyumna Mazumdar, Angarag Kashyap, Diganta Choudhury
Summary: This study investigated the hydrogen bonded base pairing properties of two adenine analogue nucleobases and thymine. The monomers and base pairs were optimized using the wB97XD/6-311++G(2d,2p) level of theory. Analysis of the individual hydrogen bonds in the studied complexes was carried out using Atoms In Molecule (AIM) analysis. The results showed that NH...N and OH...N bonds were major contributors to the overall interaction energy.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Ghodrat Mahmoudi, Saikat Kumar Seth, Antonio Bauza, Fedor I. Zubkov, Atash V. Gurbanov, Jonathan White, Vladimir Stilinovic, Thomas Doert, Antonio Frontera
Article
Chemistry, Multidisciplinary
Saikat Kumar Seth, Antonio Bauza, Ghodrat Mahmoudi, Vladimir Stilinovic, Elena Lopez-Torres, Guillermo Zaragoza, Anastasios D. Keramidas, Antonio Frontera
Article
Chemistry, Inorganic & Nuclear
Kalyanmoy Jana, Somnath Das, Tithi Maity, Maidul Hossain, Subhas Chandra Debnath, Bidhan Chandra Samanta, Saikat Kumar Seth
JOURNAL OF COORDINATION CHEMISTRY
(2018)
Article
Chemistry, Multidisciplinary
Saikat Kumar Seth, Antonio Bauza, Antonio Frontera
NEW JOURNAL OF CHEMISTRY
(2018)
Article
Chemistry, Multidisciplinary
Tithi Maity, Haridas Mandal, Antonio Bauza, Bidhan Chandra Samanta, Antonio Frontera, Saikat Kumar Seth
NEW JOURNAL OF CHEMISTRY
(2018)
Article
Chemistry, Multidisciplinary
Bidyut Kumar Rana, Snehasis Mishra, Deblina Sarkar, Tapan Kumar Mondal, Saikat K. Seth, Valerio Bertolasi, Krishna Das Saha, Christopher W. Bielawski, Anvarhusein A. Isab, Joydev Dinda
NEW JOURNAL OF CHEMISTRY
(2018)
Article
Biochemistry & Molecular Biology
Tripti Mandel, Anowar Hossein, Anamika Dhara, Abdulta Al Masum, Saugata Konar, Saikat Kumar Manna, Saikat Kumar Seth, Sudipta Pathak, Subrata Mukhopadhyay
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
(2018)
Review
Chemistry, Inorganic & Nuclear
Antonio Bauza, Saikat Kumar Seth, Antonio Frontera
COORDINATION CHEMISTRY REVIEWS
(2019)
Article
Crystallography
Ghodrat Mahmoudi, Saikat Kumar Seth, Fedor Zubkov, Elena Lopez-Torres, Alessia Bacchi, Vladimir Stilinovic, Antonio Frontera
Article
Chemistry, Multidisciplinary
Tripti Mandal, Sudipta Pathak, Arka Dey, Md Maidul Islam, Saikat Kumar Seth, Abdulla Al Masum, Joaquin Ortega-Castro, Partha Pratim Ray, Antonio Frontera, Subrata Mukhopadhyay
Article
Chemistry, Multidisciplinary
Tripti Mandal, Arka Dey, Saikat Kumar Seth, Joaquin Ortega-Castro, Arnold L. Rheingold, Partha Pratim Ray, Antonio Frontera, Subrata Mukhopadhyay
Article
Crystallography
Ghodrat Mahmoudi, Saikat Kumar Seth, Antonio Bauza Riera, Fedor Ivanovich Zubkov, Antonio Frontera
Article
Chemistry, Physical
Suparna Tripathi, Anowar Hossain, Saikat Kumar Seth, Subrata Mukhopadhyay
JOURNAL OF MOLECULAR STRUCTURE
(2020)
Article
Chemistry, Physical
Yeshwinder Saini, Sheena Mahajan, Kamal K. Kapoor, Geeta Hundal, Saikat Kumar Seth
Summary: Three ninhydrin derivatives (2-4) were synthesized and characterized by single crystal X-ray diffraction. The solid-state structures of these compounds show various intermolecular interactions, including C-H ... π, π-π, and lone-pair ... π interactions. The analysis through Hirshfeld surface reveals both similarities and differences in these interactions among the compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Tripti Mandal, Arka Dey, Sudipta Pathak, Md. Maidul Islam, Saugata Konar, Joaquin Ortega-Castro, Saikat Kumar Seth, Partha Pratim Ray, Antonio Frontera, Subrata Mukhopadhyay