Hydrogen bonding patterns in different acrylamide–water clusters: microsolvation probed by micro Raman spectroscopy and DFT calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (4) ◽  
pp. 1761-1774 ◽  
Author(s):  
Shweta Singh ◽  
Sunil K. Srivastava ◽  
Dheeraj K. Singh
Keyword(s):  
Raman Spectroscopy ◽  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Water Clusters ◽  
Micro Raman Spectroscopy ◽  
Bonding Patterns

Structural, spectroscopic and computational studies on the monoclinic polymorph (form I) of potassium hydrogen disilicate (KHSi2O5)

2014 ◽  
Vol 78 (3) ◽  
pp. 609-622 ◽  
Author(s):  
D. Schmidmair ◽  
V. Kahlenberg ◽  
L. Perfler ◽  
D. M. Többens
Keyword(s):  
Raman Spectroscopy ◽  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Phase I ◽  
Spectroscopic Data ◽  
Direct Methods ◽  
Computational Studies ◽  
Structural Investigations ◽  
Micro Raman Spectroscopy ◽  
Potassium Hydrogen

AbstractHydrothermal treatment of quartz with 2 M K2CO3solutions at 623 K and 1 kbar resulted in the formation of single crystals of the monoclinic polymorph of potassium hydrogen disilicate (KHSi2O5or KSi2O4(OH)). Basic crystallographic data of this so-called phase I at room conditions are as follows: space groupC2/m,a= 14.5895(10) Å,b= 8.2992(3) Å,c= 9.6866(7) Å, β = 122.756(10)°,V= 986.36(10) Å3,Z= 8. The structure was determined by direct methods and refined to a residual of R(|F|) = 0.0224 for 892 independent observed reflections withI> 2σ(I). The compound belongs to the group of chain silicates. It is based on crankshaft-likeviererdouble-chains running parallel to [010]. The H atoms are associated with silanol groups. Hydrogen bonding between neighbouring double-chains results in the formation of ∼5 Å wide slabs. The three crystallographically independent K cations with six to eight O ligands provide linkage (1) between the chains of a single slab or (2) between adjacent slabs. Structural investigations have been supplemented by micro-Raman spectroscopy. The interpretation of the spectroscopic data including the allocation of the bands to certain vibrational species has been aided by DFT calculations.

Hydrogen bonding in different pyrimidine-methanol clusters probed by polarized Raman spectroscopy and DFT calculations

2011 ◽  
Vol 42 (4) ◽  
pp. 667-675 ◽  
Author(s):  
Dheeraj K. Singh ◽  
Shivangi Mishra ◽  
Animesh K. Ojha ◽  
Sunil K. Srivastava ◽  
S. Schlücker ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Polarized Raman Spectroscopy ◽  
Polarized Raman

scholarly journals Impacts of hydrogen bonding interactions with Np(v/vi)O2Cl4 complexes: vibrational spectroscopy, redox behavior, and computational analysis

2020 ◽  
Vol 49 (20) ◽  
pp. 6854-6866 ◽  
Author(s):  
Mikaela M. Pyrch ◽  
Jennifer L. Bjorklund ◽  
James M. Williams ◽  
Daniel L. Parr IV ◽  
Sara E. Mason ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
Computational Analysis ◽  
Cyclic Voltammograms ◽  
Redox Behavior ◽  
Hydrogen Bonding Interactions ◽  
Solid State Materials

Crystallization of neptunyl(v) tetrachlorides over neptunyl(vi) species occurs simultaneously with charge assisted hydrogen bonding in our solid state materials, which we explored by DFT calculations, cyclic voltammograms, and Raman spectroscopy.

scholarly journals Raman spectroscopic studies and DFT calculations on NaCH3CO2 and NaCD3CO2 solutions in water and heavy water

RSC Advances ◽  
2015 ◽  
Vol 5 (28) ◽  
pp. 21897-21908 ◽  
Author(s):  
Wolfram W. Rudolph ◽  
Gert Irmer
Keyword(s):  
Raman Spectroscopy ◽  
Dft Calculations ◽  
Heavy Water ◽  
Sodium Acetate ◽  
Water Clusters ◽  
Spectroscopic Studies ◽  
Wide Concentration Range ◽  
Raman Spectroscopic

Sodium acetate and acetate-d3 solutions in water and heavy water were studied using Raman spectroscopy over a wide concentration range from 40–4200 cm−1 and DFT calculations were performed on acetate–water clusters.

Micro-Raman Spectroscopy Evaluation of the Local Mechanical Stress in Shallow Trench Isolation CMOS Structures: Correlation with Defect Generation and Diode Leakage

1998 ◽  
Author(s):  
I. De Wolf ◽  
G. Groeseneken ◽  
H.E. Maes ◽  
M. Bolt ◽  
K. Barla ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Mechanical Stress ◽  
Defect Formation ◽  
Active Area ◽  
Wet Oxidation ◽  
Leakage Currents ◽  
Shallow Trench Isolation ◽  
Micro Raman Spectroscopy ◽  
Silicon Devices ◽  
Trench Isolation

Abstract It is shown, using micro-Raman spectroscopy, that Shallow Trench Isolation introduces high stresses in the active area of silicon devices when wet oxidation steps are used. These stresses result in defect formation in the active area, leading to high diode leakage currents. The stress levels are highest near the outer edges of line structures and at square structures. They also increase with decreasing active area dimensions.

Interaction of Gold Atom with Clusters of Water: Few Computational Mise-En-Scènes with Hydrogen Bonding Motif

2008 ◽  
Vol 73 (11) ◽  
pp. 1457-1474 ◽  
Author(s):  
Eugene S. Kryachko
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Computational Model ◽  
Photoelectron Spectroscopy ◽  
Water Clusters ◽  
Gold Atom ◽  
Proton Acceptor ◽  
Anion Photoelectron Spectroscopy ◽  
Relationship Of ◽  
First Time

The present work outlines the fair relationship of the computational model with the experiments on anion photoelectron spectroscopy for the gold-water complexes [Au(H2O)1≤n≤2]- that is established between the auride anion Au- and water monomer and dimer thanks to the nonconventional hydrogen bond where Au- casts as the nonconventional proton acceptor. This work also extends the computational model to the larger complexes [Au(H2O)3≤n≤5]- where gold considerably thwarts the shape of water clusters and even particularly breaks their conventional hydrogen bonding patterns. The fascinating phenomenon of the lavish proton acceptor character of Au- to form at least six hydrogen bonds with molecules of water is computationally unveiled in the present work for the first time.

Micro-Raman spectroscopy of Shang oracle bone inscriptions

2021 ◽  
Vol 37 ◽  
pp. 102910
Author(s):  
Jhih-Huei Liu ◽  
Weiying Ke ◽  
Ming-chorng Hwang ◽  
Kuang Yu Chen
Keyword(s):  
Raman Spectroscopy ◽  
Micro Raman Spectroscopy
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