Poonam Tandon
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View article: Computational and Spectroscopic Investigation of Diaminomethane Formation: The Simplest Geminal Diamine of Astrochemical Interest
Computational and Spectroscopic Investigation of Diaminomethane Formation: The Simplest Geminal Diamine of Astrochemical Interest Open
A high-level ab initio characterization and formation of diaminomethane (DAM), the simplest geminal diamine, is presented to support its spectroscopic detection and astrochemical relevance in the interstellar medium. The C2v DAM conformer …
View article: Computational evaluation on spectroscopic (FT-IR, Raman), electronic and biological, and NLO properties of cirsilineol by DFT, ADMET, and molecular docking method
Computational evaluation on spectroscopic (FT-IR, Raman), electronic and biological, and NLO properties of cirsilineol by DFT, ADMET, and molecular docking method Open
Cirsilineol is a natural product that has pharmacological characteristics and is used to prevent the growth of cancer. This study aims to investigate the spectroscopic, electronic, and biological properties of drugs and predict their suita…
View article: Spectroscopic (FT-IR and FT-Raman) and quantum chemical study on monomer and dimer of benznidazole from DFT and molecular docking approaches
Spectroscopic (FT-IR and FT-Raman) and quantum chemical study on monomer and dimer of benznidazole from DFT and molecular docking approaches Open
This work presents the quantum chemical calculations of the monomer and dimer of benznidazole using density functional theory (DFT) at the B3LYP/6-311++G(d,2p) level of theory. A one-dimensional potential energy surface scan was carried ou…
View article: Theoretical evaluation on electronic and biological properties of quercetin by quantum chemical and molecular docking method
Theoretical evaluation on electronic and biological properties of quercetin by quantum chemical and molecular docking method Open
The quantum chemical method was used to present the electronic and biological properties of quercetin by enlightening specific reactive sites on the molecule, which demonstrated intra- and intermolecular hydrogen bonding. The geometrical p…
View article: Conformational Analysis with Elucidation on Molecular Structure, Electronic Properties, and Reactivity of the Nitroglycerin from DFT
Conformational Analysis with Elucidation on Molecular Structure, Electronic Properties, and Reactivity of the Nitroglycerin from DFT Open
This work involved the use of a one-dimensional potential energy surface scan to investigate the most stable conformer of nitroglycerin through conformational analysis. The goal of this work is to perform a quantum chemical calculation usi…
View article: Detection of Phenylalanine by Iridium Nanoclusters Using Time-Dependent Density Functional Theory Calculations
Detection of Phenylalanine by Iridium Nanoclusters Using Time-Dependent Density Functional Theory Calculations Open
Metal nanoclusters have several applications in biological processes, medicine, cancer therapy, catalysis, etc. Iridium (Ir) nanoclusters exhibit excellent detection behavior compared to their bulk material. This work includes a deep insig…
View article: Cocrystal screening of benznidazole based on electronic transition, molecular reactivity, hydrogen bonding, and stability
Cocrystal screening of benznidazole based on electronic transition, molecular reactivity, hydrogen bonding, and stability Open
A computational evaluation for the cocrystal screening of benznidazole (BZN) API through hydrogen bonding with four coformers (maleic acid, malonic acid, oxalic acid, and salicylic acid) containing carboxylic groups has been done using den…
View article: Frontier molecular orbitals, MEP, NBO, and vibrational spectra of Mesalamine: A first principle study from DFT and molecular docking approaches
Frontier molecular orbitals, MEP, NBO, and vibrational spectra of Mesalamine: A first principle study from DFT and molecular docking approaches Open
The main purpose of this work is to investigate the structural, electronic, and vibrational features of mesalamine (C7H7NO3) from density functional theory (DFT) approach. The optimized structure has been obtained from DFT calculation by u…
View article: Theoretical study on molecular stability, reactivity, and drug potential of cirsilineol from DFT and molecular docking methods
Theoretical study on molecular stability, reactivity, and drug potential of cirsilineol from DFT and molecular docking methods Open
Molecular stability, chemical reactive sites, and global reactivity descriptors of cirsilineol have been investigated by using computational and molecular docking approaches. The density functional theory (DFT) was employed with the functi…
View article: Density Functional Theory Study of Cu<sub>6</sub> Nanoclusters as a Phenylalanine Detector
Density Functional Theory Study of Cu<sub>6</sub> Nanoclusters as a Phenylalanine Detector Open
Research on amino acids is an attractive area because of their application in metabolism, cancer treatment, growth, and repair of body tissue, and RNA and DNA syntheses. Twenty amino acids are primarily responsible for protein synthesis. I…
View article: Insights into structural, spectroscopic, and hydrogen bonding interaction patterns of nicotinamide–oxalic acid (form I) salt by using experimental and theoretical approaches
Insights into structural, spectroscopic, and hydrogen bonding interaction patterns of nicotinamide–oxalic acid (form I) salt by using experimental and theoretical approaches Open
In the present work, nicotinamide–oxalic acid (NIC-OXA, form I) salt was crystallized by slow evaporation of an aqueous solution. To understand the molecular structure and spectroscopic properties of NIC after co-crystallization with OXA, …
View article: Theoretical Study on Formamide (NH2CHO) and Methylidene (CH2) Reactions for the Formation of Interstellar N-Methylformamide
Theoretical Study on Formamide (NH2CHO) and Methylidene (CH2) Reactions for the Formation of Interstellar N-Methylformamide Open
N-methylformamide (NMF), E & Z containing an amide bond, a vital component of peptides, is one of the simplest derivatives of formamides. It is detected towards the hot molecular core of the Sgr B2(N2) molecular cloud with the Atacama Larg…
View article: Conservation and divergence of protein pathways in the vertebrate heart
Conservation and divergence of protein pathways in the vertebrate heart Open
Heart disease is the leading cause of death in the western world. Attaining a mechanistic understanding of human heart development and homeostasis and the molecular basis of associated disease states relies on the use of animal models. Her…
View article: Experimental and Quantum Chemical Studies of Nicotinamide-Oxalic Acid Salt: Hydrogen Bonding, AIM and NBO Analysis
Experimental and Quantum Chemical Studies of Nicotinamide-Oxalic Acid Salt: Hydrogen Bonding, AIM and NBO Analysis Open
The computational modeling supported with experimental results can explain the overall structural packing by predicting the hydrogen bond interactions present in any cocrystals (active pharmaceutical ingredients + coformer) as well as salt…
View article: Molecular Structural, Hydrogen Bonding Interactions, and Chemical Reactivity Studies of Ezetimibe-L-Proline Cocrystal Using Spectroscopic and Quantum Chemical Approach
Molecular Structural, Hydrogen Bonding Interactions, and Chemical Reactivity Studies of Ezetimibe-L-Proline Cocrystal Using Spectroscopic and Quantum Chemical Approach Open
Ezetimibe (EZT) being an anticholesterol drug is frequently used for the reduction of elevated blood cholesterol levels. With the purpose of improving the physicochemical properties of EZT, in the present study, cocrystals of ezetimibe wit…
View article: CCDC 964343: Experimental Crystal Structure Determination
CCDC 964343: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Molecular Structure, Spectral Investigations, Hydrogen Bonding Interactions and Reactivity-Property Relationship of Caffeine-Citric Acid Cocrystal by Experimental and DFT Approach
Molecular Structure, Spectral Investigations, Hydrogen Bonding Interactions and Reactivity-Property Relationship of Caffeine-Citric Acid Cocrystal by Experimental and DFT Approach Open
The pharmaceutical cocrystal of caffeine-citric acid (CAF-CA, Form II) has been studied to explore the presence of hydrogen bonding interactions and structure-reactivity-property relationship between the two constituents CAF and Citric aci…
View article: Isomeric Forms of Biologically Active 2-Aminopyrimidinium Picrate Through Intrinsic Reaction Coordinate Analysis and Spectroscopic Measurements
Isomeric Forms of Biologically Active 2-Aminopyrimidinium Picrate Through Intrinsic Reaction Coordinate Analysis and Spectroscopic Measurements Open
In the present study, the isomeric forms of a biologically active 2-Aminopyrimidinium picrate cocrystal were investigated using spectroscopic investigation and Density functional theory (DFT) calculations. The vibrational assignments of IR…
View article: Physicochemical and Pharmacokinetic Analysis of Anacardic Acid Derivatives
Physicochemical and Pharmacokinetic Analysis of Anacardic Acid Derivatives Open
Anacardic acid (AA) and its derivatives are well-known for their therapeutic applications ranging from antitumor, antibacterial, antioxidant, anticancer, and so forth. However, their poor pharmacokinetic and safety properties create signif…
View article: Nanostructured cobalt antimonate: a fast responsive and highly stable sensing material for liquefied petroleum gas detection at room temperature
Nanostructured cobalt antimonate: a fast responsive and highly stable sensing material for liquefied petroleum gas detection at room temperature Open
Modulation in electrical resistance of the sensing layer due to interaction (adsorption and reactions) with LPG.
View article: A stable and highly sensitive room-temperature liquefied petroleum gas sensor based on nano-cubes/cuboids of zinc antimonate
A stable and highly sensitive room-temperature liquefied petroleum gas sensor based on nano-cubes/cuboids of zinc antimonate Open
A new direction was explored using nanostructured zinc antimonate as a stable and highly sensitive LPG sensing material.
View article: Structural and Reactivity Analyses of Nitrofurantoin–4-dimethylaminopyridine Salt Using Spectroscopic and Density Functional Theory Calculations
Structural and Reactivity Analyses of Nitrofurantoin–4-dimethylaminopyridine Salt Using Spectroscopic and Density Functional Theory Calculations Open
Pharmaceutical salt, nitrofurantoin–4-dimethylaminopyridine (NF-DMAP), along with its native components NF and DMAP are scrutinized by FT-IR and FT-Raman spectroscopy along with density functional theory so that an insight into the H-bond …
View article: Spectroscopic (FT-IR, FT-Raman, and <sup>13</sup>C SS-NMR) and quantum chemical investigations to provide structural insights into nitrofurantoin–4-hydroxybenzoic acid cocrystals
Spectroscopic (FT-IR, FT-Raman, and <sup>13</sup>C SS-NMR) and quantum chemical investigations to provide structural insights into nitrofurantoin–4-hydroxybenzoic acid cocrystals Open
Non-covalent interactions contribute considerably to the stability of cocrystals and have appreciable effects on their molecular geometry as well.
View article: Nitrogen donor ligand for capping ZnS quantum dots: a quantum chemical and toxicological insight
Nitrogen donor ligand for capping ZnS quantum dots: a quantum chemical and toxicological insight Open
Nanoparticles having strong optical and electronic properties are the most widely used materials in sensor development.