Identification of Global Minimum of HNBeCO Complex.
J Phys Chem A
; 127(46): 9743-9747, 2023 Nov 23.
Article
en En
| MEDLINE
| ID: mdl-37938901
ABSTRACT
Multiple bonding has always excited chemists. Recently, triple bonding between beryllium and N atoms in the HNBeCO complex has been reported based on experimental infrared spectroscopy and theoretical calculations. However, the present work reports a different structure based on a detailed potential energy surface scan. The global minimum geometry features only a weak partial Be-N double bond. The global minimum geometry lies very deep in the potential energy surface with respect to the reported one. Isomerization kinetics reveals that the reported structure has to overcome a very small barrier (5.4 kcal/mol) to isomerize to the global one. Although the previously reported structure is a real minimum, the present study identifies a much lower energy structure. A re-examination of the experimental spectra might show that the global minimum has also been observed.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem A
Asunto de la revista:
QUIMICA
Año:
2023
Tipo del documento:
Article
País de afiliación:
India