Wydział Chemii

Vincenzo Barone

Małgorzata Biczysko

Julien Bloino

Cristina Puzzarini

2013

Physical Chemistry Chemical Physics

15

1358-1363

10.1039/c2cp43884d

Naukowa

Angielski

Artykuł

The structure and vibrational spectra of a marginally stable conformer of glycine (usually referred to as VIp or ttc) recently detected in low-temperature matrices have been characterized by a state-of-the-art computational approach allowing an overall quality for bond distances, rotational constants, conformational enthalpies and vibrational frequencies well within the chemical accuracy. The high accuracy of the computational results allows us to draw a fully consistent interpretation of the available experimental data and to obtain a more complete characterization of an elusive glycine conformer.

http://dx.doi.org/10.1039/c2cp43884d

https://www.rsc.org/