Theoretical calculations about nitro-substituted pyridine as high-energy-density compounds (HEDCs)
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3904-4
Abstract: A series of derivatives of pyridine were designed through substituting hydrogen atoms by nitro groups systematically. By using the density functional theory at B3PW91/6-311++G(d,p)//MP2/311++G(d,p) level, heats of formation, bond orders, and bond dissociation energies were… read more here.
Keywords: high energy; calculations nitro; density; theoretical calculations ... See more keywords
Accurate Prediction of Thermodynamic Functions of H2 and LiH Using Theoretical Calculations
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Thermophysics"
DOI: 10.1007/s10765-020-2615-0
Abstract: Thermodynamic functions of two diatomic molecules gas, H2 and LiH, from theoretical point of view were predicted. The Schrodinger equation was analytically solved with the generalized Morse potential using Nikiforov–Uvarov method. The energy eigenvalues were… read more here.
Keywords: thermodynamic functions; mass; functions lih; prediction thermodynamic ... See more keywords
Vibrational spectra and theoretical calculations of a natural pentacyclic triterpene alcool isolated from Mucuna pruriens
Sign Up to like & getrecommendations! Published in 2019 at "Structural Chemistry"
DOI: 10.1007/s11224-019-01431-9
Abstract: Nematode control is a significant problem in agriculture industry all over the world. The control is often made with the use of toxic chemicals which can bring detrimental effect to humans, animals, and the environment.… read more here.
Keywords: mucuna pruriens; vibrational spectra; theoretical calculations; pentacyclic triterpene ... See more keywords
Preparation of gold catalyst by electrodeposition in [BMIm][TfO] ionic liquid electrolyte: an insightful study of theoretical calculations and experiments
Sign Up to like & getrecommendations! Published in 2018 at "Ionics"
DOI: 10.1007/s11581-018-2806-x
Abstract: Theoretical calculations and experimental studies were employed to study the electrodeposition process of gold catalyst preparation in ionic liquid 1-butyl-3-methylimidazolium trifluoromethansulfonate ([BMIm][TfO]) electrolyte. The frontier molecular orbital information of [BMIm][TfO] was studied by quantum chemical… read more here.
Keywords: bmim tfo; electrodeposition; electrolyte; tfo ... See more keywords
Turn-off fluorene-based chemosensor switch to Fe3+: Spectroscopic study, merit parameters, theoretical calculations, and its application in Brazilian ethanol fuel
Sign Up to like & getrecommendations! Published in 2021 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2021.120511
Abstract: Abstract Development of a new chemosensor is challenging, because it has to deliver sensitiveness, selectiveness, reproducibility, robustness, and the least number of interfering analytes. In this sense coordination chemistry can offer an attractive approach to… read more here.
Keywords: ethanol fuel; theoretical calculations; chemosensor; fe3 ... See more keywords
Synthesis, crystal structure, spectroscopic characterization and theoretical calculations of (Z)-N-(naphthalen-2-yl)-1-(5-nitrothiophen-2-yl)methanimine
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.06.041
Abstract: Abstract The newly synthesized Schiff base compound, (Z)- N -(naphthalen-2-yl)-1-(5-nitrothiophen-2-yl)methanimine, C 15 H 10 N 2 O 2 S, was characterized by IR, UV–Vis and X-ray diffraction technique. All of the theoretical calculations have been… read more here.
Keywords: compound; naphthalen nitrothiophen; title compound; theoretical calculations ... See more keywords
Synthesis of some alkylaminothiophene derivatives from 3,4-dibromothiophene and their theoretical calculations
Sign Up to like & getrecommendations! Published in 2019 at "Tetrahedron"
DOI: 10.1016/j.tet.2019.06.049
Abstract: Abstract In this study, the copper catalyzed amination reactions of 3,4-dibromothiophene with some primary, cyclic and acyclic secondary amines were investigated to prepare novel electron rich-thiophenes which are expected to be used as novel N-containing… read more here.
Keywords: theoretical calculations; synthesis alkylaminothiophene; reaction; dibromothiophene theoretical ... See more keywords
Comparative degradation of two highly consumed antihypertensives in water by sonochemical process. Determination of the reaction zone, primary degradation products and theoretical calculations on the oxidative process.
Sign Up to like & getrecommendations! Published in 2019 at "Ultrasonics sonochemistry"
DOI: 10.1016/j.ultsonch.2019.104635
Abstract: This work compares the sonochemical degradation of losartan and valsartan (antihypertensives) in water. Initially, the suitable operational conditions of ultrasonic power density and frequency were established. Under such conditions, losartan was eliminated in a higher… read more here.
Keywords: theoretical calculations; process; degradation; antihypertensives water ... See more keywords
Young's Modulus and Tensile Strength of Ti3C2 MXene Nanosheets as Revealed by in situ TEM Probing, AFM Nanomechanical Mapping and Theoretical Calculations.
Sign Up to like & getrecommendations! Published in 2020 at "Nano letters"
DOI: 10.1021/acs.nanolett.0c01861
Abstract: Two-dimensional transition metal carbides, i.e. MXenes, and especially Ti3C2, attract attention due to their excellent combination of properties. Ti3C2 nanosheets could be the material of choice for future flexible electronics, energy storage and electromechanical nanodevices.… read more here.
Keywords: tensile strength; ti3c2; nanomechanical mapping; mapping theoretical ... See more keywords
Geometrical Structures and Dissociation Channels of CuP2n+ (n = 2–11): Studied by Mass Spectrometry and Theoretical Calculations
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.1c06824
Abstract: Transition metal phosphorus cluster cations CuP2n+ (2 ≤ n ≤ 11) were studied by laser ablation mass spectrometry and collision-induced dissociation (CID). The magic-numbered cluster ion of CuP8+ was identified experimentally, and cluster ions of… read more here.
Keywords: cup2n studied; dissociation channels; dissociation; mass spectrometry ... See more keywords
Using theoretical calculations to predict the redox potential of mononuclear manganese complexes
Sign Up to like & getrecommendations! Published in 2018 at "New Journal of Chemistry"
DOI: 10.1039/c8nj03254h
Abstract: The rational design of biomimetic complexes of metalloenzymes involved in redox processes is of great interest in bioinorganic chemistry. Its purpose is to utilize the redox properties of mimics and use them as redox-active catalysts.… read more here.
Keywords: mononuclear; using theoretical; chemistry; redox potential ... See more keywords