Computational Calculation of Binding Energy of Methane with [Mn(4-Picoline)2]2+ Dication Complex ion in the Gas Phase: Theory and Experiment

2019 ◽  
Vol 9 (8) ◽  
pp. p9204
Author(s):  
Joseph K. Koka
Keyword(s):  
Binding Energy ◽  
Gas Phase ◽  
Phase Theory ◽  
Computational Calculation ◽  
Theory And Experiment ◽  
Complex Ion

Ligand field spectroscopy of Cu(ii) and Ag(ii) complexes in the gas phase: theory and experiment

2003 ◽  
Vol 124 ◽  
pp. 259-273 ◽  
Author(s):  
Ljiljana Puškar ◽  
Hazel Cox ◽  
Alan Goren ◽  
Georgina D. C. Aitken ◽  
Anthony J. Stace
Keyword(s):  
Gas Phase ◽  
Ligand Field ◽  
Phase Theory ◽  
Field Spectroscopy ◽  
Theory And Experiment

scholarly journals Photoionization and dissociative photoionization of propynal in the gas phase: theory and experiment

2019 ◽  
Vol 21 (26) ◽  
pp. 14053-14062 ◽  
Author(s):  
Imene Derbali ◽  
Helgi Rafn Hrodmarsson ◽  
Zied Gouid ◽  
Martin Schwell ◽  
Marie-Claire Gazeau ◽  
...  
Keyword(s):  
Gas Phase ◽  
Phase Theory ◽  
Dissociative Photoionization ◽  
Theory And Experiment

Propynal (HCCCHO) is a compound of considerable astrochemical interest and observed in several interstellar objects.

scholarly journals The Computational Calculation and Molecular Docking of Aeroplysinin-1 As Antibacterial

2021 ◽  
Vol 9 (2) ◽  
pp. 124-128
Author(s):  
Mirella Fonda Maahury ◽  
Veliyana Londong Allo
Keyword(s):  
Hydrogen Bond ◽  
Molecular Docking ◽  
Binding Energy ◽  
Gas Phase ◽  
Geometry Optimization ◽  
Dna Gyrase ◽  
Marine Sponges ◽  
E Coli ◽  
Free Binding Energy ◽  
Computational Calculation

Aeroplysinin-1 is naturally found from marine sponges as an anti-bacterial compound. Computational calculation and molecular docking were performed for aeroplysinin. Aeroplysinin as an inhibitor has optimized in the gas phase using DFT with 6-31G(d) functional. The structure from geometry optimization of aeroplysinin-1is, not in one plane. The interaction of aeroplysinin-1 with two different DNA gyrase from E. Coli and S. Aureus. In this research,aeroplysinin-1 can inhibit the protein with the free binding energy of about -5.7 kcal/mol and -6.35 kcal/mol, respectively, for E. Coli and S. Aureus. The dominant molecular interaction is the hydrogen bond.

scholarly journals Unimolecular decomposition of methyl ketene and its dimer in the gas phase: theory and experiment

2020 ◽  
Vol 22 (36) ◽  
pp. 20394-20408
Author(s):  
Imene Derbali ◽  
Helgi Rafn Hrodmarsson ◽  
Martin Schwell ◽  
Yves Bénilan ◽  
Lionel Poisson ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
Gas Phase ◽  
Dissociative Ionization ◽  
Unimolecular Decomposition ◽  
Phase Theory ◽  
Theory And Experiment

We present a combined theoretical and experimental investigation on the single photoionization and dissociative ionization of gas-phase methyl ketene (MKE) and its neutral dimer (MKE2).

Photoionization of Benzophenone in the Gas Phase: Theory and Experiment

2015 ◽  
Vol 119 (23) ◽  
pp. 6148-6154 ◽  
Author(s):  
Noura Khemiri ◽  
Sabri Messaoudi ◽  
Manef Abderrabba ◽  
Gloria Spighi ◽  
Marc-André Gaveau ◽  
...  
Keyword(s):  
Gas Phase ◽  
Phase Theory ◽  
Theory And Experiment

Coordination of Triply Charged Lanthanum in the Gas Phase: Theory and Experiment

2007 ◽  
Vol 13 (4) ◽  
pp. 1142-1151 ◽  
Author(s):  
Tujin Shi ◽  
Alan C. Hopkinson ◽  
K. W. Michael Siu
Keyword(s):  
Gas Phase ◽  
Phase Theory ◽  
Theory And Experiment

Water-Catalyzed Hydrolysis of the Radical Cation of Ketene in the Gas Phase:  Theory and Experiment†

2006 ◽  
Vol 110 (27) ◽  
pp. 8266-8274 ◽  
Author(s):  
Galina Orlova ◽  
Voislav Blagojevic ◽  
Diethard K. Bohme
Keyword(s):  
Gas Phase ◽  
Radical Cation ◽  
Phase Theory ◽  
Hydrolysis Of ◽  
Theory And Experiment

Characterization of isomeric C4H5− anions in the gas phase; theory and experiment

1999 ◽  
Vol 34 (4) ◽  
pp. 303-310 ◽  
Author(s):  
Sam P. de Visser ◽  
Eric van der Horst ◽  
Leo J. de Koning ◽  
Wim J. van der Hart ◽  
Nico M. M. Nibbering
Keyword(s):  
Gas Phase ◽  
Phase Theory ◽  
Theory And Experiment

Identification of singlet and triplet SCNO+ cations in the gas phase: theory and experiment

1999 ◽  
Vol 300 (1-2) ◽  
pp. 183-188 ◽  
Author(s):  
Robert Flammang ◽  
Pascal Gerbaux ◽  
Ming Wah Wong
Keyword(s):  
Gas Phase ◽  
Phase Theory ◽  
Theory And Experiment
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