Theoretical Study of Binding Interactions and Vibrational Raman Spectra of Water in Hydrogen-Bonded Anionic Complexes:  (H2O)n-(n= 2 and 3), H2O···X-(X = F, Cl, Br, and I), and H2O···M-(M = Cu, Ag, and Au)

2008 ◽  
Vol 112 (6) ◽  
pp. 1313-1321 ◽  
Author(s):  
De-Yin Wu ◽  
Sai Duan ◽  
Xiu-Min Liu ◽  
Yong-Chun Xu ◽  
Yu-Xiong Jiang ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Theoretical Study ◽  
Binding Interactions ◽  
Anionic Complexes ◽  
Hydrogen Bonded

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

Understanding water structure from Raman spectra of isotopic substitution H2O/D2O up to 573 K

2017 ◽  
Vol 19 (32) ◽  
pp. 21540-21547 ◽  
Author(s):  
Qingcheng Hu ◽  
Haiwen Zhao ◽  
Shunli Ouyang
Keyword(s):  
Hydrogen Bonding ◽  
Raman Spectra ◽  
Water Structure ◽  
Free Water ◽  
Isotopic Substitution ◽  
Structure Model ◽  
Single Donor ◽  
Hydrogen Bonded

The OH/OD stretch band features on Raman spectra of isotopic substitution H2O/D2O at temperatures up to 573 K are correlated with a multi-structure model that water has five dominant hydrogen bonding configurations: tetrahedral, deformed tetrahedral, single donor, single hydrogen bonded water and free water.

Theoretical study of soliton dynamics of a finite one-dimensional hydrogen-bonded system

1986 ◽  
Vol 107 (2-3) ◽  
pp. 389-396 ◽  
Author(s):  
Yoshiki Kashimori ◽  
Fuchun Chien ◽  
Kichisuke Nishimoto
Keyword(s):  
Theoretical Study ◽  
One Dimensional ◽  
Soliton Dynamics ◽  
Hydrogen Bonded

scholarly journals Structural, Spectroscopic and Optical Properties of Monohydrated Adenine: A Theoretical Study

2016 ◽  
Vol 64 (2) ◽  
pp. 157-161
Author(s):  
M Alauddin ◽  
MM Islam ◽  
MA Aziz
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Theoretical Study ◽  
Minimum Energy ◽  
Band Gap Energy ◽  
Gap Energy ◽  
B3lyp Level ◽  
A Minor ◽  
Homo Lumo ◽  
Hydrogen Bonded

The structural, spectroscopic (IR, NMR and UV-Vis), electronic and optical properties of monohydrated adenine (monohydrated 6-aminopurine, C5H5N5.H2O) are investigated theoretically using DFT/B3LYP level of theory. Three minimum energy structures have been identified for monohydrated of adenine where H2O molecule is doubly hydrogen bonded with adenine.1H NMR analysis shows that the protons which are hydrogen bonded become deshielded and chemical shift moves to the higher frequency region.Five IR active mode of vibrations were found at 3108, 3295, 3665, 3676 and 3719 cm-1 which are assigned as bonded -OH vibration of H2O, Bonded -NH vibration of NH2, Free -NH vibration of adenine (9 N), Free -NH vibration of NH2, Free -OH vibration of H2O, respectively and agree well with the available experimental results. The investigation of electronic properties shows that the HOMO-LUMO band gap energy of monohydrated adenine at B3LYP level is 5.15 eV. The major electronic transition (from HOMO to LUMO (83%) (π→π*)) occurs at 258 nm (4.80 eV) with a minor transition at 237 nm (5.23 eV). Theoretically it is observed that the HOMO-LUMO band gap energy is for monohydrated adenine is lower than that of adenine. Dhaka Univ. J. Sci. 64(2): 157-161, 2016 (July)

Experimental and Theoretical Study of the Infrared and Raman Spectra of a Substituted Sexithiophene in Five Oxidation States

2002 ◽  
Vol 106 (14) ◽  
pp. 3597-3605 ◽  
Author(s):  
J. Casado ◽  
L. L. Miller ◽  
K. R. Mann ◽  
T. M. Pappenfus ◽  
V. Hernández ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Theoretical Study ◽  
Oxidation States ◽  
Infrared And Raman Spectra
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