Vibrational Mode Assignment of α-Pinene by Isotope Editing: One Down, Seventy-One To Go

The formation mechanisms of pentafulvenone and azafulvenone were extensively investigated at the B3LYP/6-311++G** level and the potential energy surfaces were drawn out. Ketene pentafulvenone (A) and 3-carbonyl-3H-pyrrole (C) can be formed by eliminating N 2 from the diazo ketone via α elimination reaction and ketene 2-carbonyl-2H-pyrrole (B), 4-carbonyl-4H-imidazole (D), and 2-carbonyl-2H-imidazole (E) were formed by the elimination of water or methanol from pyrrole-2-carboxylic acid (rB) and carboxylate (rD and rE) via β elimination reaction. The structures of these monomers were compared and showed some information about the bond changed characters. The structure investigation indicated that the C = C bond is activated when the nitrogen atom locates in the ortho position of the C = C = O part, and therefore ortho-monomers are more facile to react. The difference of the amount and stability of the corresponding dimers are caused by differing the position and number of nitrogen atom and the variety of the ortho-dimer is complicated. In addition, the infrared spectra of the title species were also analyzed including the vibrational frequencies, IR relative intensities, and vibrational mode assignment.

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Vibrational Mode Assignment in the Terahertz Frequency Region by Isotope Shift: Anthracene in Solid State

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20120200 ◽

2013 ◽

Vol 86 (6) ◽

pp. 714-720 ◽

Cited By ~ 12

Author(s):

Ohki Kambara ◽

Carlito S. Ponseca, Jr. ◽

Keisuke Tominaga ◽

Jun-ichi Nishizawa ◽

Tetsuo Sasaki ◽

...

Keyword(s):

Solid State ◽

Isotope Shift ◽

Vibrational Mode ◽

Frequency Region ◽

Terahertz Frequency ◽

Mode Assignment

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Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02270c ◽

2015 ◽

Vol 17 (39) ◽

pp. 25968-25977 ◽

Cited By ~ 11

Author(s):

Florian Thaunay ◽

Jean-Pierre Dognon ◽

Gilles Ohanessian ◽

Carine Clavaguéra

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Infrared Spectra ◽

Finite Temperature ◽

Vibrational Mode ◽

Vibrational Modes ◽

Polarizable Force Field ◽

Dynamics Simulations ◽

Mode Assignment

The Driven Molecular Dynamics approach has been adapted and associated with the AMOEBA polarizable force field to assign and visualize vibrational modes in infrared spectra obtained by molecular dynamics simulations.

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Computational and Experimental Infrared Spectra of 1,4-Dinitropiperazine and Vibrational Mode Assignment

The Journal of Physical Chemistry A ◽

10.1021/jp002020t ◽

2000 ◽

Vol 104 (39) ◽

pp. 8898-8907 ◽

Cited By ~ 1

Author(s):

Suhithi M. Peiris ◽

Richard C. Mowrey ◽

Craig A. Thompson ◽

T. P. Russell

Keyword(s):

Infrared Spectra ◽

Vibrational Mode ◽

Mode Assignment

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Lattice Dynamics of KAgF3 Perovskite, Unique 1D Antiferromagnet

Chemistry ◽

10.3390/chemistry3010007 ◽

2021 ◽

Vol 3 (1) ◽

pp. 94-103

Author(s):

Kacper Koteras ◽

Jakub Gawraczyński ◽

Mariana Derzsi ◽

Zoran Mazej ◽

Wojciech Grochala

Keyword(s):

Phase Transition ◽

Low Temperature ◽

Dft Calculations ◽

Lattice Dynamics ◽

Vibrational Mode ◽

Vibrational Structure ◽

Excellent Correlation ◽

Experimental Values ◽

Low Dimensional ◽

Mode Assignment

Theoretical DFT calculations using GGA+U and HSE06 frameworks enabled vibrational mode assignment and partial (atomic) phonon DOS determination in KAgF3 perovskite, a low-dimensional magnetic fluoroargentate(II). Twelve bands in the spectra of KAgF3 were assigned to either IR active or Raman active modes, reaching excellent correlation with experimental values (R2 > 0.997). Low-temperature Raman measurements indicate that the intriguing spin-Peierls-like phase transition at 230 K is an order–disorder transition and it does not strongly impact the vibrational structure of the material.

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