Structural features of monohydrated 2-(4-fluorophenyl)ethylamine: a combined spectroscopic and computational study

2017 ◽  
Vol 19 (35) ◽  
pp. 23999-24008 ◽  
Author(s):  
Afik Shachar ◽  
Nitzan Mayorkas ◽  
Ilana Bar
Keyword(s):  
Raman Spectroscopy ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Structural Features ◽  
Ionization Loss ◽  
Stimulated Raman

A jet-cooled singly hydrated 2-(4-fluorophenyl)ethylamine (4-FPEA–H2O) cluster has been studied by ionization-loss stimulated Raman spectroscopy of the 4-FPEA photofragment and density functional calculations of the parent.

A computational study of the catalytic aerobic epoxidation of propylene over the coordinatively unsaturated metal–organic framework Fe3(btc)2: formation of propylene oxide and competing reactions

2018 ◽  
Vol 20 (9) ◽  
pp. 6726-6734 ◽  
Author(s):  
Thana Maihom ◽  
Montree Sawangphruk ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Propylene Oxide ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Metal Organic Framework ◽  
Epoxidation Of Propylene ◽  
Metal Organic ◽  
Competing Reactions ◽  
Organic Framework

The aerobic epoxidation of propylene over the metal–organic framework Fe3(btc)2 (btc = 1,3,5-benzentricarboxylate) as catalyst has been investigated by means of density functional calculations.

scholarly journals Femtosecond Stimulated Raman Spectroscopy of the Cyclobutane Thymine Dimer Repair Mechanism: A Computational Study

2014 ◽  
Vol 136 (42) ◽  
pp. 14801-14810 ◽  
Author(s):  
Hideo Ando ◽  
Benjamin P. Fingerhut ◽  
Konstantin E. Dorfman ◽  
Jason D. Biggs ◽  
Shaul Mukamel
Keyword(s):  
Raman Spectroscopy ◽  
Computational Study ◽  
Repair Mechanism ◽  
Thymine Dimer ◽  
Cyclobutane Thymine Dimer ◽  
Stimulated Raman

Impact of surface arrangement and composition on ethylene adsorption over Pd–Ag surface alloys: a computational study

RSC Advances ◽  
2016 ◽  
Vol 6 (75) ◽  
pp. 70932-70942 ◽  
Author(s):  
Qiang Li ◽  
Yang Ma ◽  
Hui Qi ◽  
Zhousheng Mo ◽  
Xiaotong Zhang ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Dispersion Correction ◽  
Surface Alloys ◽  
Bimetallic Surfaces ◽  
Ethylene Adsorption

The adsorption of ethylene on three low-index Pd–Ag bimetallic surfaces, which are the (111), (100), and (110) facets, is investigated using gradient-corrected periodic density functional calculations with dispersion correction.

Acid enol and dihydropyridine intermediates in pyridylketene hydration — A computational study

2005 ◽  
Vol 83 (9) ◽  
pp. 1561-1567
Author(s):  
Andrei V Fedorov ◽  
Katayoun Najafian ◽  
Thomas T Tidwell ◽  
Sinisa Vukovic
Keyword(s):  
Key Words ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Carbonyl Carbon ◽  
Pyridyl Nitrogen

3-Pyridylketene (3-1) is found experimentally to undergo hydration forming an intermediate acid enol 3-2; whereas 2- and 4-pyridylketenes (2-1 and 4-1), instead, form (carboxymethylene)dihydropyridine intermediates 2-4 and 4-4, which live much longer than 3-2. Density functional calculations have been carried out to elucidate the hydration reactivity of these ketenes, and reveal that the dihydropyridine intermediates 2-4 and 4-4 are more stable than the unobserved acid enols 2-2 and 4-2 by 6.23 and 12.2 kcal/mol, respectively. For 3-1 a pathway was calculated utilizing two H2O molecules leading to the acid enol intermediate 3-2, which then forms 3-pyridylacetic acid (3-3). Hydration of 4-pyridylketene involves net 1,6-addition of water, and a pathway involving a bridge of six H2O molecules connecting the pyridyl nitrogen and the carbonyl carbon was determined. Key words: mechanisms of pyridylketene hydration, computations, enols, dihydropyridines.

COMPUTATIONAL STUDY OF A CNT-URACIL-CNT COMPOUND

2011 ◽  
Vol 25 (15) ◽  
pp. 1335-1341 ◽  
Author(s):  
MARYAM MIRZAEI ◽  
MOHAMMAD YOUSEFI ◽  
MAHMOUD MIRZAEI
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Dipole Moments ◽  
Coupling Constants ◽  
Modification Process ◽  
Quadrupole Coupling ◽  
Electronic Environments ◽  
Oxygen Atoms

Density functional calculations were performed to investigate the properties of a combination of two representative carbon nanotubes by assistance of the atomic sites of uracil, which is the characteristic nucleobase of RNA. The obtained parameters indicated that the resulting compound exhibit new properties with respect to the original nanotubes and uracil. The effects of the modification process were significant for the dipole moments and conductivity properties of the components as were seen by the significant changes in the new compound. The values of quadrupole coupling constants for the nitrogen and oxygen atoms of the uracil counterpart of the investigated models also indicated the effects of changes of the electronic environments of the components due to the modification process.

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