Room temperature spontaneous conversion of OCS to CO2 on the anatase TiO2 surface

2014 ◽  
Vol 50 (57) ◽  
pp. 7712-7715 ◽  
Author(s):  
Svatopluk Civiš ◽  
Martin Ferus ◽  
Judit E. Šponer ◽  
Jirí Šponer ◽  
Ladislav Kavan ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Anatase Tio2 ◽  
Tio2 Surface ◽  
Spontaneous Conversion

Spontaneous OCS disproportionation on the anatase surface has been observed and the mechanism has been explained using quantum chemical calculations.

Multiple emissions of benzil at room temperature and 77 K and their assignments from ab initio quantum chemical calculations

2011 ◽  
Vol 134 (4) ◽  
pp. 044535 ◽  
Author(s):  
Bhaswati Bhattacharya ◽  
Barnali Jana ◽  
Debosreeta Bose ◽  
Nitin Chattopadhyay
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Room Temperature

Consecutive Methane Activation Mediated by Single Metal Boride Cluster Anions NbB4−

2021 ◽  
Author(s):  
Ying Li ◽  
Ming Wang ◽  
Yongqi Ding ◽  
Chongyang Zhao ◽  
Jia-Bi Ma
Keyword(s):  
Mass Spectrometry ◽  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Methane Activation ◽  
Cluster Ions ◽  
Metal Boride ◽  
Cluster Anions ◽  
Phase Cluster

Cleavage all C−H bonds in two methane molecules by gas-phase cluster ions at room temperature is a challenging task. Herein, mass spectrometry and quantum chemical calculations have been used to...

Full Conformational Landscape of 3-Methoxyphenol Revealed by Room Temperature mm-wave Rotational Spectroscopy Supported by Quantum Chemical Calculations

ChemPhysChem ◽  
2018 ◽  
Vol 19 (13) ◽  
pp. 1572-1578 ◽  
Author(s):  
Anthony Roucou ◽  
Daniele Fontanari ◽  
Guillaume Dhont ◽  
Atef Jabri ◽  
Cédric Bray ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Rotational Spectroscopy ◽  
Conformational Landscape

scholarly journals Stereoselective Synthesis of Multisubstituted Cyclohexanes by Reaction of Conjugated Enynones with Malononitrile in the Presence of LDA

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5920
Author(s):  
Anastasiya V. Igushkina ◽  
Alexander A. Golovanov ◽  
Irina A. Boyarskaya ◽  
Ilya E. Kolesnikov ◽  
Aleksander V. Vasilyev
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical Calculations ◽  
Relative Stability ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Stereoselective Synthesis ◽  
Dft Method ◽  
Lithium Diisopropylamide ◽  
Reaction Conditions

Reaction of linear conjugated enynones, 1,5-diarylpent-2-en-4-yn-1-ones, with malononitrile in the presence of lithium diisopropylamide LDA, as a base, in THF at room temperature for 3–7 h resulted in the formation of the product of dimerization, multisubstituted polyfunctional cyclohexanes, 4-aryl-2,6-bis(arylethynyl)-3-(aryloxomethyl)-4-hydroxycyclohexane-1,1-dicarbonitriles, in yields up to 60%. Varying the reaction conditions by decreasing time and temperature and changing the ratio of starting compounds (enynone and malononitrile) allowed isolating some intermediate compounds, which confirmed a plausible reaction mechanism. The relative stability of possible stereoisomers of such cyclohexanes was estimated by quantum chemical calculations (DFT method). The obtained cyclohexanes were found to possess photoluminescent properties.

scholarly journals Molecular Isomerization in n-Propanol Dimers

2020 ◽  
Vol 65 (4) ◽  
pp. 291
Author(s):  
I. Doroshenko ◽  
Ye. Vaskivskyi ◽  
Ye. Chernolevska ◽  
L. Meyliev ◽  
B. Kuyliev
Keyword(s):  
Dielectric Constant ◽  
Melting Point ◽  
Size Distribution ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Dft Method ◽  
Spectral Dispersion ◽  
Stretching Vibrations

The molecular isomerization has been studied in n-propanol dimers by quantum-chemical calculations with the DFT method. 25 combinations of molecular pairs are calculated with and without consideration of the dielectric constant of n-propanol. Such approach allowed us to determine the most stable configurations of alcohol dimers. It has been shown that dimers of n-propanol are mostly (77.1%) formed by only 5 of 25 possible configurations at room temperature and by 2 combinations (87.3%) at the melting point. The size distribution of dimers and the spectral dispersion in the region of free and bonded O–H stretching vibrations are calculated.

Exploration of photophysics of 2,2′-pyridil at room temperature and 77 K: a combined spectroscopic and quantum chemical approach

2017 ◽  
Vol 16 (2) ◽  
pp. 159-169 ◽  
Author(s):  
Pronab Kundu ◽  
Saptarshi Ghosh ◽  
Nitin Chattopadhyay
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Chemical Approach ◽  
Photophysical Studies ◽  
Quantum Chemical Approach ◽  
Dual Emissions

TRANES and other photophysical studies of 2,2′-pyridil at RT and 77 K, supported by quantum chemical calculations, assign the dual emissions to coexistence of the two rotational conformers.

Room temperature O transfer from N2O to CO mediated by the nearest Cd(i) ions in MFI zeolite cavities

2019 ◽  
Vol 48 (7) ◽  
pp. 2308-2317
Author(s):  
Akira Oda ◽  
Takahiro Ohkubo ◽  
Yasushige Kuroda
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Mfi Zeolite ◽  
Cadmium Ions ◽  
Zeolite Lattice

We report on a new functionality of cadmium created by zeolite lattice: room temperature O transfer from N2O to CO mediated by nearest monovalent cadmium ions in MFI zeolite. The unprecedented reactivity of CdI and its origin are discussed on the basis of experiments coupled with quantum chemical calculations.

scholarly journals Initial stages of CO2 adsorption on CaO: a combined experimental and computational study

2017 ◽  
Vol 19 (6) ◽  
pp. 4231-4242 ◽  
Author(s):  
Brian H. Solis ◽  
Yi Cui ◽  
Xuefei Weng ◽  
Jan Seifert ◽  
Swetlana Schauermann ◽  
...  
Keyword(s):  
Thin Films ◽  
Carbon Dioxide ◽  
Quantum Chemical Calculations ◽  
Absorption Spectroscopy ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Co2 Adsorption ◽  
Computational Study ◽  
Infrared Reflection Absorption Spectroscopy ◽  
Infrared Reflection

Room temperature adsorption of carbon dioxide (CO2) on monocrystalline CaO(001) thin films grown on a Mo(001) substrate was studied by infrared reflection–absorption spectroscopy (IRAS) and quantum chemical calculations.

Structure and vibrational spectra of copper(II) 2-pyridylmethanolate tetrahydrate

2014 ◽  
Vol 68 (7) ◽  
Author(s):  
Anton Gatial ◽  
Marcela Múdra ◽  
Ján Moncoľ ◽  
Marta Danková ◽  
Peter Lönnecke ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Quantum Chemical Calculations ◽  
Raman Spectra ◽  
Structure Data ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Temperature Synthesis ◽  
X Ray ◽  
Ir And Raman

AbstractIn the memory of Prof. Ing. Ladislav Valko, DrSc. (1930–2013) A room-temperature synthesis of copper(II) 2-pyridylmethanolate tetrahydrate, [CuL2] · 4H2O, with nearly quantitative yields with its structure redetermined at 213 K is presented. In agreement with the X-ray structure data, the DFT quantum-chemical calculations confirmed the planar structure of CuL2 (C 2h symmetry). The measured IR and Raman spectra were interpreted using the DFT calculations and some erroneous assignments in the previous studies have been corrected.

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