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.

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.

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

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.

High Temperature Dielectric Constants of Rubidium Halides

1972 ◽  
Vol 50 (10) ◽  
pp. 1053-1054 ◽  
Author(s):  
Suresh Chandra ◽  
Jai Prakash
Keyword(s):  
Dielectric Constant ◽  
High Temperature ◽  
Melting Point ◽  
Standing Wave ◽  
Room Temperature ◽  
Dielectric Constants ◽  
Wave Technique

The high temperature dielectric constants of RbCl, RbBr, and RbI are measured at 24.6 GHz from room temperature to near melting point. A standing wave technique has been used. The dielectric constant of RbBr is observed to increase at a faster rate than that of RbCl and RbI.

scholarly journals Thermal stability of N-(α-amino-dodecyl)-benzotriazole

2011 ◽  
Vol 7 (3) ◽  
pp. 1440-1447
Author(s):  
Araceli Vega-Paz ◽  
Luisa E. Montiel ◽  
Carolina Zuriaga-Monroy ◽  
José-Manuel Martínez-Magadan ◽  
Jesús Marín-Cruz
Keyword(s):  
Thermal Stability ◽  
Quantum Chemical Calculations ◽  
Mannich Reaction ◽  
Quantum Chemical ◽  
Chemical Characterization ◽  
Dft Method ◽  
Heating Process ◽  
Covalent Bonds ◽  
Weak Bond ◽  
Thermal Stability Of

N-(α-amino-alkyl)-benzotriazole, a derivative of Benzotriazole (BTZ), was synthesized via a Mannich reaction addition. The chemical characterization shows that when C19H32N4supramolecule is subjected to heating process the covalent bonds of aminal carbon are broken, modifying supramolecule structure, this results in a rearrangement to the structure dodecan ammonium-1-benzotriazol-1-ate, [BTZ- amine12+].Quantum chemical calculations based on DFT method were performed on the C19H32N4 molecule. The results show that in a derivative of BTZ exists a weak bond where its break may occur.

High temperature dielectric constant of KI

1969 ◽  
Vol 47 (9) ◽  
pp. 969-973 ◽  
Author(s):  
Suresh Chandra
Keyword(s):  
Dielectric Constant ◽  
Thermal Expansion ◽  
High Temperature ◽  
Melting Point ◽  
Thermal Expansion Coefficient ◽  
Standing Wave ◽  
Expansion Coefficient ◽  
Room Temperature ◽  
Polarization Effects ◽  
Complex Polarization

The dielectric constant of KI crystal has been measured at 23.6 GHz from room temperature to near the melting point. A K-band microwave standing wave ratio technique was used for this purpose to avoid complex polarization effects. It was found that the dielectric constant of KI increases more rapidly than for KCl and KBr, presumably due to its larger thermal expansion coefficient at high temperatures.

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.

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