Article
Chemistry, Multidisciplinary
Hiteshi Tandon, Ratna Banerjee, Tanmoy Chakraborty
Summary: The empirical principle of maximum nucleophilicity (MNP) suggests that chemical reactions and species naturally tend towards a state of maximum nucleophilicity and stability. It can be used as a valuable tool to predict the reactive behaviors and stable geometries of real and hypothetical species.
Article
Chemistry, Multidisciplinary
Deepika Geedkar, Ashok Kumar, Pratibha Sharma
Summary: This paper presents an environmentally friendly method of synthesizing pharmacologically significant imidazo[1,2-a]pyridine scaffolds using ultrasound and molecular iodine as a catalyst. The synthesized compounds were further studied through virtual screening and quantum computational analysis.
Article
Chemistry, Physical
Rodrigo Gester, Alberto Torres, Antonio R. da Cunha, Tarciso Andrade-Filho, Vinicius Manzoni
Summary: The theoretical investigation showed that π-conjugated chromophores derived from thieno[3,4-b]pyrazine can have enhanced NLO response, making them suitable for various optoelectronic and photonic applications.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Jesus Sanchez-Marquez, David Zorrilla Cuenca, Manuel Fernandez Nunez, Victor Jesus Garcia Hernandez
Summary: This paper presents modifications to previous models for calculating local energy derivatives and density in natural bond orbitals, for studying chemical reactivity. The new model is particularly suitable for organic reactions, accurately representing reaction mechanisms.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Chemistry, Physical
Vaneet Saini, Aditya Sharma, Dhruv Nivatia
Summary: This study successfully predicted the nucleophilicity of organic molecules using machine learning algorithms, showing good agreement with experimental values. By extracting molecular and thermodynamic descriptors from a wide range of structurally diverse nucleophiles and relevant solvents, statistically robust models were developed with high predictive power.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
V. Arjunan, G. Durga Devi
Summary: The detailed structural, electronic, and vibrational properties of 2-(1H-indol-3-yl)-2-oxoacetic acid (3IGA) were analyzed using various spectroscopic techniques and theoretical investigations. The study revealed the most stable conformation of 3IGA, as well as its total electron density, electrostatic potential, and energy gap.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Sebastien Menant, Frederic Guegan, Vincent Tognetti, Lynda Merzoud, Laurent Joubert, Henry Chermette, Christophe Morell
Summary: Electronic effects play a crucial role in determining the reactivity and selectivity of a molecule. In halogeno-alkanes and halogeno-alkenes, polarisation temperature decreases as chain length increases. Alkenes exhibit much higher polarisation compared to alkanes, and the polarisation mode of the carbon-fluorine bond differs significantly, potentially explaining the unique reactivity of fluoride compounds.
Article
Chemistry, Multidisciplinary
Rituparna Hazarika, Bulumoni Kalita
Summary: Density functional theory (DFT) was used to study the structure, stability, and reactivity of curcumin and its analogues. The reactivity order was determined based on various parameters, showing different levels of reactivity in different solvents. The study also identified similarities and differences in electrophilic behaviors among the compounds.
STRUCTURAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Luisa Duque, Gabriel Guerrero, Jhon H. Colorado, Julian A. Restrepo, Ederley Velez
Summary: In this study, quantum chemical calculations were used to describe the molecular properties and clarify the antioxidant mechanism of Atorvastatin and its metabolites. The results suggest that Atorvastatin and its metabolites have favorable antioxidant abilities, mainly through sequential proton loss electron transfer (SPLET).
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
P. Thiyagarajan, A. M. Shanmugharaj, T. Alagesan, A. Padmapriya, R. A. Kalaivani
Summary: The structural and electronic properties of niobium-doped hydroxyapatite were investigated theoretically and experimentally. The results showed significant changes in the beta-tricalcium phosphate content and the formation of substitution-type solid solutions in the niobium-doped hydroxyapatite. The doping of niobium ions also caused noticeable variations in the electronic characteristics. Overall, niobium-doped hydroxyapatite is a promising bioceramic material for hard-tissue engineering applications.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Pelagie Manwal Mekoung, Alhadji Malloum, Munusamy Govindarajan, Rose Ngono Mballa, Issofa Patouossa, Auguste Abouem A. Zintchem, Charles P. N. Nanseu, Ibrahim N. Mbouombouo
Summary: In this study, the structure and spectroscopic properties of amodiaquine molecule were investigated using Density Functional Theory (DFT) calculations, which were then compared with experimental results. The calculated values showed a close agreement with the experimental values, demonstrating the accuracy and applicability of the theoretical method. Furthermore, the calculated molecular properties provided insights into the stability, reactivity, and reactive sites of the molecule.
Article
Chemistry, Physical
Shi-Yong Xing, Tie-Feng Wang, Ming-Han Han
Summary: The structure-reactivity relationship in zeolite catalyzed reactions has been a hot topic. In this study, Beta and MCM-49 zeolites were explored for their catalytic performance in the alkylation of benzene with 1-dodecene. It was found that MCM-49 showed higher lifetime and selectivity due to the location of effective acid sites, while Beta suffered from strong accommodation and slow diffusion in its long channels.
MOLECULAR CATALYSIS
(2022)
Article
Biochemistry & Molecular Biology
Neidy S. S. dos Santos, Savio Fonseca, Franco F. F. Almeida, Ezequiel Belo, Marcelo Siqueira, Edenilson D. dos Santos Niculau, Sebastiao Silva, Darlisson A. A. Santos, Patricio F. F. Provasi, Tarciso Andrade-Filho, Rodrigo Gester, Antonio R. R. Cunha
Summary: This study focuses on the extraction procedure of 1-nitro-2-phenylethane (1N2PE) from Aniba canelilla and its biotransformation into 2-phenylethanol (2PE) using four fungi. The incorporation of solvent induces changes in the vibrational spectra, nonlinear optical properties, and molecular reactivity of the compounds. The biotransformation reaction converts the electrophilic compound into a nucleophilic compound.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Multidisciplinary Sciences
Ilya N. Klyukin, Yulia S. Vlasova, Alexander S. Novikov, Andrey P. Zhdanov, Konstantin Y. Zhizhin, Nikolay T. Kuznetsov
Summary: This study focused on the analysis of structure, bonding, and reactivity of closo-borate anions [BnHn](2-) (n = 5-12). It was found that descriptors like electron density and total energy at bond critical point are useful for investigating B-H interactions. Orbital interactions in [BnHn](2-) were observed to increase with boron cluster size. Atomic charges of the boron atoms were found to vary with their positions, with boron atoms in apical positions having more negative values. Global and local reactivity descriptors were calculated, showing [BnHn](2-) (n = 5-9) to be strong and moderate electrophiles, while [BnHn](2-) (n = 10-12) were marginal electrophiles. Fukui functions for electrophilic attack were also computed, with boron atoms in apical positions having the most positive values.
Article
Chemistry, Inorganic & Nuclear
Ilya N. Klyukin, Yuliya S. Vlasova, Alexander S. Novikov, Andrey P. Zhdanov, Hans R. Hagemann, Konstantin Yu Zhizhin, Nikolay T. Kuznetsov
Summary: Theoretical study was conducted on mono- and perfluoro-substituted derivatives of closo-borate anions, investigating the main features of B-F bonds and atomic charges using various approaches. Global and local reactivity indices were also calculated.
Article
Chemistry, Physical
A. Aathif Basha, Attar Kubaib, Mohammad Azam
Summary: The properties of a set of compounds were comprehensively assessed using various analytical techniques, revealing their stability and favorable drug-like characteristics. Potential antiviral and antioxidant properties were predicted, indicating promise for biological efficacy.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Meiqi Liu, Baoming Hou, Yuheng Li, Yuyu Pan, Bing Yang
Summary: This paper investigates the application potential of thermally activated delayed fluorescent (TADF) molecules with donor-acceptor-donor-acceptor pi-conjugated macrocycle structures in organic light-emitting diodes. The study finds that the macrocyclic structure has a smaller energy gap between the first singlet excited state and the first triplet excited state compared to the linear structure. The TADF efficiency is also analyzed and explained based on spin-orbit coupling and intersystem crossing rates.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Run Liu, Jiahui Liu, Jiarui Fang, Xiruo Bai, Dan Wang, Yixuan Qie, Shuqi Zu, Guancheng Wang, Xinyi Sui, Runyao Chang, Yizhu Wang, Ziheng Li
Summary: This paper investigates the remodeling effect of H2O molecules and their adsorption behavior on Co2+-doped SnO2 (221) crystal plane materials. The results show that H2O molecules remodel the crystal plane by creating oxygen defects, leading to hydroxylation. The hydroxylated crystal surface adsorbs O2 and then H2O molecules, affecting the electrical conductivity of the crystal plane.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Marisol Ibarra-Rodriguez, Paul Horley, Mario Sanchez
Summary: In this study, the functionalized borophene was investigated as a potential sensor or transporter of glucose for biomedical applications. The adsorption of glucose molecules on different boron-based complexes was studied, and the results showed that these complexes have high binding energies and can efficiently adsorb glucose molecules. The findings suggest that borophene-based systems with different oxidation states hold promise for intelligent drug delivery and biosensor design.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Syed Hassan Sarwar, Saad Jawaid Khan, Syed Faraz Jawed
Summary: The medical community is currently focusing on targeted and controlled drug delivery, and many researchers are utilizing computational resources to understand drugnanocarrier combinations and develop targeted drug delivery systems. This study used molecular dynamics to investigate the encapsulation capacity of Carbazochrome, a hemostatic drug, in Single-Walled Carbon Nanotubes of different morphological variations. The results showed that the nanotube radius and length had the most significant impact on the encapsulation capacity, followed by nanotube chirality. Temperature also affected the drug encapsulation when the nanotube radius was not very large and the chiral angle was near 30 degrees.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Yinquan Sui, Mengying Sun, Yongxin Wang, Zhitong Xu, Jinglu Yan, Huanpeng Liu
Summary: In this study, the structural and hydrogen storage properties of loaded Pt atoms were investigated using density functional theory (DFT) with and without substitution of B atoms on the edges of conical graphene layers (CGL). It was found that the position of the substituted B atom at the edge of the CGL has an important effect on the position of the loaded Pt atom and its hydrogen adsorption and storage properties.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)