Structures of water clusters in the solvent phase and relative stability compared to gas phase

Polyhedron ◽  
2021 ◽  
Vol 193 ◽  
pp. 114856
Author(s):  
Alhadji Malloum ◽  
Jeanet Conradie
Keyword(s):  
Gas Phase ◽  
Relative Stability ◽  
Water Clusters ◽  
Solvent Phase

Photoelectron Spectroscopy and Theoretical Study of AlnC5-/0 (n = 1-5) clusters: Structural Evolution, Relative Stability of Star-Like Cluster, and Planar Tetracoordinate Carbon Structure

2021 ◽  
Author(s):  
Chao-Jiang Zhang ◽  
Peng Wang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Weijun Zheng
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Theoretical Study ◽  
Structural Evolution ◽  
Carbon Structure ◽  
Anion Photoelectron Spectroscopy

The AlnC5- (n = 1-5) clusters were detected in the gas-phase and were investigated by mass-selected anion photoelectron spectroscopy. The structures of AlnC5-/0 (n = 1-5) were explored by theoretical...

Simulation of UV Absorption Spectra and Relaxation Dynamics of Uracil and Uracil-Water Clusters

2020 ◽  
Author(s):  
Branislav Milovanović ◽  
Jurica Novak ◽  
Mihajlo Etinski ◽  
Wolfgang Domcke ◽  
Nadja Doslic
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Absorption Spectra ◽  
Absorption Spectroscopy ◽  
Water Clusters ◽  
Uv Absorption ◽  
Relaxation Dynamics ◽  
Nonradiative Relaxation ◽  
Uv Absorption Spectra ◽  
Uv Absorption Spectroscopy

Despite many studies, the mechanisms of nonradiative relaxation of uracil in the gas phase and in aqueous solution are still not fully resolved. Here we combine theoretical UV absorption spectroscopy...

Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations

1981 ◽  
Vol 36 (11) ◽  
pp. 1246-1252 ◽  
Author(s):  
Michael H. Palmer ◽  
Isobel Simpson ◽  
J. Ross Wheeler
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Molecular Orbital Calculations ◽  
Methyl Derivatives

The photoelectron spectra of the tautomeric 1,2,3,- and 1,2,4-triazole and 1,2,3,4-tetrazole systems have been compared with the corresponding N-methyl derivatives. The dominant tautomers in the gas phase have been identified as 2 H-1,2,3-triazole, 1 H-1,2,4-triazole and 2H-tetrazole.Full optimisation of the equilibrium geometry by ab initio molecular orbital methods leads to the same conclusions, for relative stability of the tautomers in each of the triazoles, but the calculations wrongly predict the tetrazole tautomerism.

A New Liquid Droplet Laser Desorption Source Combined with Supersonic Jet Expansion: Application to Phenol and its Water Clusters

2014 ◽  
Vol 228 (4-5) ◽  
Author(s):  
Chayan Kanti Nandi ◽  
Hans-Dieter Barth ◽  
Bernhard Brutschy
Keyword(s):  
Gas Phase ◽  
Water Clusters ◽  
Liquid Droplet ◽  
Supersonic Jet ◽  
Laser Desorption ◽  
Laser Source ◽  
Published Data ◽  
Two Photon ◽  
Supersonic Jet Expansion ◽  
Phase Out

AbstractWe have developed a new laser source, for the spectroscopy of nonvolatile molecules in gas phase. It is based on a laser induced liquid bead ion desorption source (LILBID) combined with a supersonic beam. The cold molecules produced with this technique are sampled with Resonant Two Photon Ionization spectroscopy (R2PI) to measurement of the gas phase optical spectra. LILBID allows to bring nonvolatile molecule from liquid phase (out of a droplet) into gas phase, by means of multi photon ablation with IR photons exciting the vibrations of the solvent. Phenol and its different water clusters have been used as an example to demonstrate the method and to standardise the new experimental setup. The recorded R2PI spectral data of phenol monomer and its different water clusters obtained from this laser desorption technique are in very good agreement with the previously published data. This technique opens a new door for the measurement of molecules under microsolvation and potentially for

Gas-phase calorimetry of protonated water clusters

2012 ◽  
Vol 136 (16) ◽  
pp. 164307 ◽  
Author(s):  
M. Schmidt ◽  
B. von Issendorff
Keyword(s):  
Gas Phase ◽  
Water Clusters

Protonated nitric acid. Structure and relative stability of isomeric H2NO3+ ions in the gas phase

1990 ◽  
Vol 112 (3) ◽  
pp. 1014-1018 ◽  
Author(s):  
Fulvio Cacace ◽  
Marina Attina ◽  
Giulia De Petris ◽  
Maurizio Speranza
Keyword(s):  
Nitric Acid ◽  
Gas Phase ◽  
Relative Stability ◽  
Acid Structure

ChemInform Abstract: THE RELATIVE STABILITY OF ALKYL-SUBSTITUTED BENZENE ANIONS IN THE GAS PHASE

1976 ◽  
Vol 7 (21) ◽  
pp. no-no
Author(s):  
K. D. JORDAN ◽  
J. A. MICHEJDA ◽  
P. D. BURROW
Keyword(s):  
Gas Phase ◽  
Relative Stability

Conformational structures of jet-cooled acetaminophen–water clusters: a gas phase spectroscopic and computational study

2017 ◽  
Vol 19 (6) ◽  
pp. 4840-4848 ◽  
Author(s):  
Ahreum Min ◽  
Ahreum Ahn ◽  
Cheol Joo Moon ◽  
Ji Hoon Lee ◽  
Yeon Guk Seong ◽  
...  
Keyword(s):  
Gas Phase ◽  
Water Clusters ◽  
Computational Study ◽  
Theoretical Calculations

Jet-cooled acetaminophen (AAP)–water clusters, AAP–(H2O)1, have been investigated by a combination of theoretical calculations and R2PI, UV–UV HB, IR-dip, IR–UV HB techniques in the gas phase.

scholarly journals Effect of additional side groups on the vibrational frequencies of benzoquinone molecules

BIBECHANA ◽  
2016 ◽  
Vol 14 ◽  
pp. 66-76
Author(s):  
Nabin Kumar Raut ◽  
Hari Prasad Lamichhane
Keyword(s):  
Ir Spectra ◽  
Gas Phase ◽  
Vibrational Frequencies ◽  
The Other ◽  
Methyl Groups ◽  
Computational Investigation ◽  
Strongly Coupled ◽  
Solvent Phase ◽  
Other Hand

The present work enumerates detailed computational investigation into the IR spectra in gas phase and in solvent of 1, 4- Benzoquinone family (benzoquinone (BQ), duroquinone (DQ), plastoquinone (PQ), ubiquinone (UQ), and dimethoxy dimethyl benzoquinone (MQo)). In  the spectra of BQ, PQ, and DQ, we observed separate intense carbonyl (C=O) and C=C bands respectively around 1730 cm-1 (intense), 1645 cm-1 (weak). On the other hand, for UQ and MQo, three prominent bands around 1652, 1703, and 1733 cm-1 were observed, where two C=O modes were uncoupled but one of the carbonyl is strongly coupled with C=C vibrations. The additional methyl groups downshift the intense carbonyl bands and upshift C=C mode frequencies. The carbonyl modes further downshifted in the solvent phase calculation.BIBECHANA 14 (2017) 66-76

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