Volume 135, All articles
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Article ID 0049 Published: 27 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Photoisomerization of acetone via Rydberg excitation
MONOJ SAMANTA INDRANI BHATTACHARYA PIYALI CHATTERJEE KOUSHIK MONDAL TAPAS CHAKRABORTY
SYNOPSIS Photochemical transformation of acetone upon excitation by vacuum ultraviolet radiation of photon energy 7.75 eV is reported under a cryogenic condition of an argon matrix (8 K). Infrared spectroscopic analysis of the products reveals that acetone isomerizes to the enolic form, 1-propene-2-ol, upon excitation to the high-lying Rydberg states.
Article ID 0048 Published: 27 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
SOUGATA SAHA SOURAV GHOSHAL PRANAB SARKAR
Herein, we have performed quantum chemical calculations to understand the comparative efficiency of Ti3C2 and oxygen-functionalized Ti3C2 (Ti3C2O2) clusters for the catalytic conversion of N2 to NH3. We found that oxygen functionalization can dramatically enhance the N2 reduction efficiency of the Ti3C2 cluster.
Article ID 0047 Published: 24 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Photodissociation dynamics of HN3 at 248 nm: a trajectory surface hopping study
SUBHENDU GHOSH PRABHASH MAHATA BISWAJIT MAITI
Synopsis We have studied the photodissociation dynamics of hydrazoic acid (HN3) using the trajectory surface-hopping (TSH) method. Our trajectory simulation reveals that N2 ($\tilde{X}$1Σg+) + NH (a1Δ) as the primary major products contributing ~95% of the overall product formation with N3 ($\tilde{X}$2πg)+ H(2S) as the minor products contributing the rest ~5%. No internal conversion (IC) was observed, and intersystem crossing (ISC) was predicted to be inefficient.
Article ID 0046 Published: 20 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Electronics structure and reactivity of two-dimensional conjugated metal-organic frameworks (2D c-MOFs) constructed through the coordination of hexahydroxyarylene-ethynylene (HHAE) or hexahydroxyarylene-butadiynylene (HHAB) ligands with the M2+ (M=Co, Ni, Cu, and Zn) ions were studied using density functional theory calculation.
Article ID 0045 Published: 20 May 2023
A multi-branched triphenylamine Schiff base derivative for picric acid turn-on detection
GAOBIN ZHANG QIHAN JI JIANLI YAN YUJIE YANG FANGJIE CHEN JIAXIANG YANG
A novel multi-branched triphenylamine Schiff base derivative (TPAS) was used for picric acid turn-on sensing with a lower limit of detection by inducing the hydrolysis of the Schiff base to the highly emissive amino precursor.
Article ID 0044 Published: 10 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Exciton transport in photosynthetic complex dimers
ANIRBAN KARMAKAR GAUTAM GANGOPADHYAY
Article ID 0043 Published: 10 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
In the present work, we have shown that without any catalyst, the reaction of N2 with N-heterocyclic carbene is a high barrier reaction, but by choosing an external electric field at a suitable direction and strength, the rate of N2 with NHC can be increased by a trillionfold. Therefore, N2 with NHC in the presence of an external electric field gives the possibility of a very efficient way of making ammonia from nitrogen.
Article ID 0042 Published: 10 May 2023
Design and synthesis of hexahydro pyrene containing unusual aamino acid derivatives
SAMBASIVARAO KOTHA VIDYASAGAR GAIKWAD SAIMA ANSARI
Herein, we have developed a facile synthetic strategy to hexahydro pyrene bearing unusual amino acid derivative through the coupling of 1,4,5,8-tetrakis(bromomethyl)naphthalene with ethyl isocyanoacetate (EICA) as a glycine equivalent.
Article ID 0041 Published: 10 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
DIPANJALI HALDER SONALDEEP HALDER DIBYENDU MONDAL CHAYAN PATRA ANISH CHAKRABORTY RAHUL MAITRA
Development of a class of low depth factorized ansatze is discussed in the variational quantum eigensolver framework and their performance is assessed for systems with strong correlation.
Article ID 0040 Published: 5 May 2023
GARGI BHATT AHELI GHATAK RAMASWAMY MURUGAVEL
Memory effect in a trinuclear iron spin crossover system by incorporating it in a solid-state diamagnetic matrix or as a dilute solution opens up new vistas in molecular magnetism is detailed in this article.
Article ID 0039 Published: 28 April 2023
Encapsulation of curcumin in alginate microbeads (AMB) for control release of curcumin
SHAUKAT ALI M SHAIKH ATANU BARIK
Curcumin was encapsulated in alginate microbeads through the ion gelation method. The size of the microbeads was 500-700 microns. Curcumin release from these microbeads was considerably less in simulated gastric fluid (SGF) than simulated intestinal fluid (SIF) and thus facilitated maximum absorption of curcumin in the intestinal region.
Article ID 0038 Published: 28 April 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Structure and diffusion of active-passive binary mixtures in a singlefile
TANWI DEBNATH SHUBHADIP NAYAK POULAMI BAG DEBAJYOTI DEBNATH PULAK KUMAR GHOSH
When persistent length of active species is much larger than average inter-particle separation, active-species in a single-file exist as clusters of various sizes. Due to the motility transfer mechanism, little fractions of active particles have great impacts on the structure and dynamics of single-files composed of active-passive binary mixtures.
Article ID 0037 Published: 17 April 2023
AAYUSHI LODHI AJAY K DALAI KALPANA C MAHERIA
Mesozeolite H-BEA (MDY) catalysed synthesis of DHQZ derivatives This research work demonstrates a synthesis of mesozeolite H-BEA using dodecyl trimethylammonium bromide (DTAB) as a mesotemplate and yeast, its characterization and applicability as a solid acid catalyst for the synthesis of biologically active 2,3-dihydroquinazolin-4-one and its derivatives via acid catalysed condensation reaction.
Article ID 0036 Published: 15 April 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Introduction to quantum thermodynamic cycles
SAMARTH KUMAR NIKHIL GUPT SHUVADIP GHOSH ARNAB GHOSH
Thermodynamics and quantum mechanics are fields in which extensive research has been done separately. Only in recent years has work been done at the intersection of the two fields where a “quantum theory” of thermodynamics is born. This paper aims to give an introduction to this topic and its terminologies.
Article ID 0035 Published: 12 April 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Impurity effects on phase change in Lennard-Jones atomic clusters
SANKAR GHORAI MINTU NANDI PINAKI CHAUDHURY
Synopsis: The phase change behavior of pure Lennard-Jones clusters and the effect of introducing a heteroatom was studied using replica exchange Monte Carlo or parallel tempering techniques and examining the classical configuration heat capacity and bond length fluctuation parameter. The systems studied were Ar10 , Xe10 and Ar10−1 Xe1 as well as Ar10−9 Xe9.
Article ID 0034 Published: 11 April 2023
POOJA BEDI ANIL KUMAR BEHERA ABDULLAH K ALANAZI MANAS ROY SUVADRA DAS RAHUL SHUKLA TANAY PRAMANIK ANIK SEN
The article describes a novel way of synthesizing Benzoxanthones Derivatives using: Oxalic Acid Catalyst. The work also sheds light on the energetics associated with the crystal structure of Benzoxanthones Derivatives along with their potential application in Dye-Sensitized Solar Cells (DSSC).
Article ID 0033 Published: 11 April 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Details of ozonolysis of catechol at high temperature and product energy distribution
ANKITA AGARWAL AMIT KUMAR PAUL
The on-the-fly classical dynamics simulation of the ozonolysis of catechol was done at internal (rotational + vibrational) excitation temperatures of 400, 500, and 1000 K and four product channels namely; CO, CO2, H2O, and SCA. At 1000K a different path for the CO2 channel was observed and an O2 channel was also observed. The product energy distributions are obtained for the products, CO2, H2O, and CO obtained from the simulations at 400, 500, and 1000 K.
Article ID 0032 Published: 6 April 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Control of anomericity and glycosidic linkage on the mechanics of polysaccharides
Steered molecular dynamics simulation of polysaccharides having α/β D-glucopyranose units linked by 1-2/1-3/1-4/1-6 types of glycosidic linkages sheds light on their mechanical properties. Down the line, the aim is to model improved polysaccharide-based membranes with tunable mechanical properties.
Article ID 0031 Published: 3 April 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological System
POOJA SAHU MUSHARAF ALI S K SHENOY K T ARVIND A BANERJEE D SANJAY KUMAR MANOHAR S KISLAY BHATT
The chemical, mechanical, and thermal strength of ZnO-incorporated sodium borosilicate glass was demonstrated by combined experiments and molecular dynamics (MD) simulations. The BKS interatomic potential was validated by ab-initio MD (AIMD) simulation. The results show the good mapping of MD-generated radial and angle distribution functions with the AIMD results.
Article ID 0030 Published: 3 April 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Critical and scaling behavior of delayed bifurcations in nonlinear systems with dynamic disorder
Bifurcations are essential features of various chemical kinetics; biological and ecological evolution. Critical and scaling behavior of delayed bifurcations in such systems with dynamic disorder has been explored when the control parameter in the rate is varied stochastically across the critical point.
Article ID 0029 Published: 3 April 2023
NEETIKA SWARNKAR RAJESH K YADAV SATYAM SINGH REHANA SHAHIN RAVINDRA K SHUKLA SANTOSH K TRIPATHI DILIP K DWIVEDI SATYA NATH CHANDANI SINGH JIN-O BAEG
The graphical abstract represents the highly selective g-C3N4/P-B photocatalyst for the C-H bond activation of 4-bromoaryldiazonium salts with furan and regeneration of NADH under solar light irradiation. The g-C3N4/P-B photocatalyst has been effective photocatalytic property due stacking of Phloxin-B dye (P-B) on the g-C3N4 sheet. NADH regenerated and C-H bond arylated products are used as substrates in the pharma industries.
Article ID 0028 Published: 3 April 2023
UDAY CHAND MANDAL ARNAB CHATTERJEE TARAKNATH CHATTOPADHYAY APARAJITA MUKHERJEE RAJARSHI GHOSH
An unsymmetrical Schiff base 2-(1-(2-aminophenylimino)ethyl)phenol (LH3) and its trinuclear Pd(II) complex [PdII3(LH)3] (1) were synthesized, and characterized both spectroscopically and X-ray crystallographically. LH3 and 1 were found to had Cc and P-1 space groups with monoclinic and triclinic crystal systems. 1 was found to catalyze Suzuki-Miyaura cross coupling reactions to produce biphenyl and p-nitrobipheenyl from respective bromobenzene and p-nitrobromobenzene.
Article ID 0027 Published: 29 March 2023
Theoretical investigation of copper clusters using the electron propagator theory
ANJANI NANDAN PANDEY TETSUYA TAKETSUGU RAMAN K SINGH
Different decouplings of the Electron Propagator Theory (EPT) have been applied to many organic/inorganic compounds to get their vertical ionization potentials, while its potential in metal clusters is yet to be explored. In this study, we focus on assessing the reliability of this method for copper clusters as a case study. It was found that the EPT is reliable, and this study encourages exploration of its untapped potential in other transition metal clusters.
Article ID 0026 Published: 28 March 2023
SANJAY SUKUMAR SARALAYA SHASHI PRABHA SHRIDHARA KANAKAMAJALU
SYNOPSIS In this review work, we have gathered nineteen till date synthetic approaches of Parvaquone from the prior art disclosures. For the beneficial commercialization of Paravaquone, single or two-step processes would be favorable. This will provide much-needed control over the process of large-scale drug manufacturing.
Article ID 0025 Published: 28 March 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Density matrix renormalization group (DMRG) for interacting spin chains and ladders
DAYASINDHU DEY ASLAM PARVEJ SAMBUNATH DAS SUDIP KUMAR SAHA MANORANJAN KUMAR RAMASESHA S ZOLTAN G SOOS
The density matrix renormalization group is a numerical technique for studying the ground state properties of low-dimensional quantum many body systems. Its application to the quantum spin chain and ladder systems is reviewed.
Article ID 0024 Published: 28 March 2023
VENKATESWARA RAO VELPURI SEELAM KUMARI KRISHNAMURTHI MURALIDHARAN
Epoxy thermoset polymer materials are prepared from resorcinol diglycidyl ether (RE) reactions with different primary amines. These materials capture carbon dioxide rapidly during the cross-linking reactions yielding highly abrasive materials as determined by the Vickers microhardness tester.
Article ID 0023 Published: 25 March 2023
ASHA MATTA LEELA SAI LOKESH JANARDHANAM VENKATA VAMSI KRISHNA VENUGANTI
The pyramidal-shaped dissolvable polymeric microneedle patch loaded with 5-fluorouracil was fabricated through the micromolding technique. The microneedles demonstrated sufficient mechanical strength to penetrate buccal mucosa up to 120 µm. The microneedles dissolved after application into the buccal mucosa releasing 5-fluorouracil for localized drug delivery.
Article ID 0022 Published: 25 March 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
RUPAYAN BISWAS UPAKARASAMY LOURDERAJ NARAYANASAMI SATHYAMURTHY
This perspective article illustrates how the artificial neural network can be used to interpolate accurately potential energy curves and surfaces for molecular systems and how the method can be extended to systems with avoided crossing of potential energy curves and to multidimensional excitation function data.
Article ID 0021 Published: 25 March 2023
Imine linked AntiBSA@NUS-15 for molecular sensing applications
Synopsis. In this work, a covalent organic framework i.e., NUS-15 was synthesised and characterised for Anti-BSA tagged through simple coordination chemistry. Later, Anti BSA-tagged NUS-15 was explored for selective BSA sensing in a certain range using a photoluminescence spectrophotometer. Our results confirm 1.11 ppm (limit of quantification) and 0.366 ppm (limited of detection) during BSA detection.
Article ID 0020 Published: 25 March 2023
MADHURI P RAO ANU CHAUHAN LUCIA PINTILIE SUDHEER KUMAR SINGH MADHU GANESH
Chemoselective chlorination of nitroolefins using iodobenzene dichloride (IBDC) was carried out to obtain monochlorinated nitroolefins. This was further demonstrated for [3+2]-cycloadditions with azomethine ylide and isatin to synthesize spiropyrrolidine oxindoles. This work also presents that two of the synthesized compounds was able to exhibit good activity against Mycobacterium tuberculosis H37Ra (Mtb-Ra) cells.
Article ID 0019 Published: 14 March 2023
RESHMA JOSE GARIMA BANGAR SOURAV PAL GOPALAN RAJARAMAN
The importance of density functional theory-based molecular modeling studies in offering design clues to improve the gas adsorption and storage capacity of existing MOF architectures is discussed here. The use of DFT-based investigation in conjunction with experimental synthesis is an imperative tool in designing new-generation MOFs with enhanced uptake capacity.
Article ID 0018 Published: 28 February 2023
Molecular and electronic structure analysis of [Fe(CO)4(SiX)] (X = O, S, Se and Te): a DFT study
THAYALARAJ CHRISTOPHER JEYAKUMAR JISHA MARY THOMAS AKHIL K SIVAN CHINNAPPAN SIVASANKAR
The molecular and electronic structural analysis is done computationally using DFT on the axial and equatorial isomers of [Fe(CO)4(SiX)] (where, X = O, S, Se, Te) as well as the parent complex Fe(CO)5. The NPA, NBO, EDA, CDA, and WBI analysis is done on the 8 different [Fe(CO)4(SiX)] complexes where the Si-X bond exists in the axial and equatorial position and they are subsequently reported.
Article ID 0017 Published: 27 February 2023
The electrochemical preparation and characterization of sulfur-free expanded graphite
JUN HE MENG YUAN HAODONG REN TAO SONG YIHAN ZHANG
Natural flake graphite is composed of carbon atoms and has a layered structure. Oxidant oxidizes the edges of the graphite layer, causing the interplanar spacing to increase, and the intercalation agent molecules could enter the layers. The expandable graphite was synthesized, and microwave irradiation technology was adopted to prepare expanded graphite.
Article ID 0016 Published: 25 February 2023
Improved bioactivities of curcumin pyrazole and its HPβCD inclusion complex compared to curcumin
BABLY KHATUN SHUBHAM ROHILLA MUZAMIL AHMAD RATHER ARCHANA SINHA SUMAN DASGUPTA MANABENDRA MANDAL T K MAJI
Curcumin pyrazole-HPβCD inclusion complex is found to be more water soluble compared to either curcumin or curcumin pyrazole and hence has better anticancer, antioxidant, antibacterial, antifungal, antidiabetic and anti-inflammatory activities without being toxic to human PBMCs and RBCs as examined by different in vitro assays.
Article ID 0015 Published: 15 February 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Article ID 0014 Published: 15 February 2023
GAYATREE SHINDE JYOTSNA THAKUR
Fe3O4@MgO is a core-shell nanocatalyst that is reliable, affordable, heterogeneous, simple to handle, and recoverable. It can be used repeatedly for up to six cycles without significantly losing catalytic activity. The reaction was found to be effective in giving polyhydroquinoline yield of about 82-94 percent in short reaction times in solvent-free conditions.
Article ID 0013 Published: 15 February 2023
LIJIA YU LU LIU SHUHUA ZHAO CHUNGUANG DING JINGGUANG FAN
A cyanine dye transformation between J-aggregates and monomers was applied to monitor the Cu2+ level via Cu+-promoted azide-alkyne cycloaddition of two rich guanine sequences.
Article ID 0012 Published: 13 February 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Prediction of interaction energy for rare gas dimers using machine learning approaches
PAVAN KUMAR PEREPU BRIJESH KUMAR MISHRA ADITYA N PANDA
Application of machine learning approaches to predict the interaction energies for rare gas dimers is tested in this study. Our results show that Artifical Neural Network modeling is able to predict the energies for these van der Waals interactions.
Article ID 0011 Published: 13 February 2023
KAMROUDI MAHROKH RAZZAGHI GRIVANI GHOLAMHOSSEIN
A new ionic macrocycle Schiff base compound was synthesized and characterized by various analytical and spectral methods. Its chemo-sensor behavior toward various anions was investigated. It only exhibited high sensitivity and selectivity toward S2- ion. It could be prepared into test paper strips for visual detection of S2- ion.
Article ID 0010 Published: 4 February 2023
SOO-JUNG KWAK UEON SANG SHIN SEUNG-HOI KIM
Synopsis: A novel catalytic platform (Cu@PCT@CNT) was prepared by anchoring copper on poly[3-(carboxypropy)thiophene-2,5-diyl]-modified multi-walled carbon nanotubes. The catalytic applicability was successfully demonstrated in Cu-catalyzed azide−alkyne cycloaddition, leading to the desired 1,4-disubstituted 1,2,3-triazoles in satisfactory results.
Article ID 0009 Published: 2 February 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Rationales for the pH-triggered fluorescence switching in an aryl hydrazone-based dye in a polar solvent are provided using reliable quantum-chemical calculations.
Article ID 0008 Published: 27 January 2023
AHMET ALTUN YAVUZ YARDIM ABDULKADIR LEVENT
For the first time in this study, the electrochemical properties of Benzo[k]Fluorenthene were investigated using a glassy carbon electrode. A new electroanalytical method has been proposed for the first time to quantify Benzo[k]Fluorenthene, an important member of polycyclic aromatic hydrocarbons. In addition, the chromatographic and spectroscopic properties of Benzo[k]Fluorenthene were examined, and the results obtained were compared with the electroanalytical method.
Article ID 0007 Published: 18 January 2023
DIPEN BISWAKARMA NILANJAN DEY SANTANU BHATTACHARYA
A pyrene-based amphiphilic probe has been synthesized, which can form a thixotropic hydrogel in the aqueous medium. The biocompatible hydrogel was involved in the thermoresponsive, sustainable delivery of two anticancer drugs, Doxorubicin (DOX) and Mitoxantrone (MT). Moreover, the DOX-loaded hydrogel could kill cancer cells more efficiently than the free drug.
Article ID 0006 Published: 18 January 2023
REBAZ ANWAR OMAR PELIN KOPARIR KAMURAN SARAC METIN KOPARIR DAMIR A SAFIN
A novel coumarin-triazole-thiophene hybrid 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2H-chromen-2-one (1) is reported. The structure and electronic properties of 1 were examined by the DFT calculations. ADMET properties of 1 were also evaluated. Molecular docking and molecular dynamics simulations were applied to study interactions of 1 with a series of the SARS-CoV-2 proteins.
Article ID 0005 Published: 12 January 2023
Hydrophobic Hydration: A Theoretical Investigation of Structure and Dynamics
KAMBHAM DEVENDRA REDDY RAJIB BISWAS
The hydrophobicity-induced alterations of water structural and dynamical properties are investigated using solvation shell decomposition. We observe the slower relaxation of selected water molecules staying longer time in methane first solvation shell. We find enhanced structural order in the methane first solvation shell and some dangling water molecules.
Article ID 0004 Published: 9 January 2023
BHAGWAT R PATIL NAVNATH T HATVATE ATUL H BARI DIPAK V PINJARI ANIRUDDHA B PANDIT
SYNOPSIS An efficient, eco-friendly, and recyclable Indion 190 catalyst was used to prepare novel benzoxazole derivatives of various aldehydes and o-aminocardanol under ultrasonic irradiation (US). A short reaction time, higher yields, easy workup, and tolerability toward the variety of functional groups are the present method's key advantages, which give economic and ecological rewards.
Article ID 0003 Published: 2 January 2023
LAKSHMINARAYANA SATHAM CHENIKKAYALA SIVA SANKARA SHWETA BHAGAT IRISHI N N NAMBOOTHIRI
The DABCO-mediated reaction of nitroalkylideneoxindoles with alkylidenemalononitriles provides [3+2] annulation products with high regio- and stereoselectivity. The reaction involves a cascade γ-selective intermolecular vinylogous Michael addition and an intramolecular Michael addition and leads to dispiro-bis-oxindoles bearing three contiguous chiral centers. DFT calculations support the experimental results.
Article ID 0002 Published: 26 December 2022
POONAM KUMARI SAVITA KHATRI PRATIBHA AHLAWAT POOJA HOODA V B TAXAK S P KHATKAR RAJESH KUMAR
Synopsis: Metal complexes containing ligand β-keto carboxylic acid and europium metal were synthesized. The synthesized complexes were characterised through NMR, IR spectroscopy. The high thermal stability of complexes was determined through TGA data. Photoluminescent properties were studied through emission, excitation and decay time. The synthesized complexes lie in red region of the CIE graph.
Article ID 0001 Published: 21 December 2022 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
BSinGe4-n + (n =0-2): prospective systems containing planar tetracoordinate boron (ptB)
PRASENJIT DAS PRATIM KUMAR CHATTARAJ
Density functional theory (DFT) based computation predicts the presence of a planar tetracoordinate boron (ptB) in the global minimum energy structures of BSinGe4−n+ (n = 0−2) systems. The systems are kinetically stable and show σ- and π- electronic delocalization.
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