The stretching vibrational overtone spectra of PH3: Local mode vibrational analysis, dipole moment surfaces from density functional theory and band intensities

2001 ◽  
Vol 114 (16) ◽  
pp. 7018-7026 ◽  
Author(s):  
Sheng-Gui He ◽  
Jing-Jing Zheng ◽  
Shui-Ming Hu ◽  
Hai Lin ◽  
Yun Ding ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Local Mode ◽  
Functional Theory ◽  
Vibrational Overtone

Structural polymorphism of pyrazinium hydrogen sulfate: extending chemistry of the pyrazinium salts with small anions

2010 ◽  
Vol 66 (4) ◽  
pp. 451-457 ◽  
Author(s):  
Armand Budzianowski ◽  
Mariana Derzsi ◽  
Piotr J. Leszczyński ◽  
Michał K. Cyrański ◽  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Dipole Moment ◽  
Hydrogen Bonds ◽  
Dft Calculations ◽  
Density Functional ◽  
Hydrogen Sulfate ◽  
Structural Polymorphism ◽  
Functional Theory ◽  
First Time

Two polymorphs (α, β) of pyrazinium hydrogen sulfate (pyzH+HSO_4^-, abbreviated as PHS) with distinctly different hydrogen-bond types and topologies but close electronic energies have been synthesized and characterized for the first time. The α-polymorph (P212121) forms distinct blocks in which the pyzH+ and HSO_4^- ions are interconnected through a network of NH...O and OH...O hydrogen bonds. The β-form (P\bar 1) consists of infinite chains of alternating pyzH+ and HSO_4^- ions connected by NH...O and OH...N hydrogen bonds. Density functional theory (DFT) calculations indicate the possible existence of a hypothetical polar P1 form of the β-polymorph with an unusually high dipole moment.

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