Artículo

Theoretical investigation of the effects of solvents and para-substituents

Ridha, S. M. A.; Talib Ghaleb, Z.; Ghaleb, Abdulhadi

Facultad de Ciencias, UNAM, publicado en Revista Mexicana de Física y cosechado de y cosechado de Revistas UNAM

Licencia de uso

La titularidad de los derechos patrimoniales de esta obra pertenece a las instituciones editoras. Su uso se rige por una licencia Creative Commons BY-NC-ND 4.0 Internacional, https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode.es, para un uso diferente consultar al responsable jurídico del repositorio por medio del correo electrónico rmf@ciencias.unam.mx. Ver términos de la licencia

Procedencia del contenido

Entidad o dependencia
Facultad de Ciencias, UNAM
Revista
Revista Mexicana de Física
Repositorio
Revistas UNAM
Contacto
Revistas UNAM. Dirección General de Publicaciones y Fomento Editorial, UNAM en revistas@unam.mx

Cita

Ridha, S. M. A., et al. (2025). Theoretical investigation of the effects of solvents and para-substituents. Revista Mexicana de Física; Vol. 71 Núm. 1 Jan-Feb, 2025. Recuperado de https://repositorio.unam.mx/contenidos/4161169

Descripción del recurso

Autor(es)
Ridha, S. M. A.; Talib Ghaleb, Z.; Ghaleb, Abdulhadi
Tipo
Artículo de Investigación
Área del conocimiento
Físico Matemáticas y Ciencias de la Tierra
Título
Theoretical investigation of the effects of solvents and para-substituents
Fecha
2025-01-01
Resumen
The effects of halogens (F, Br, and Cl) and solvent media (acetone, ethanol, and toluene) on the structural and electronic properties of nitrobenzene compounds were investigated by combination the DFT/B3LYP and MP2 methods with 6-31 + G (d,p) basis set. The results indicate that the bond lengths between carbon-halogen atoms are increased with increased atomic size and decreased electronegativity, whereas some bond angle magnitudes are reduced than those with substitution halogens. Also, various solvent effects of studied compounds were performed with the conductor-like polarizable continuum model (CPCM) method, showing a reduction of the dipole moment by the substitution of a hydrogen atom for a ring with halogen atoms in para-position over the ring. In addition, natural bond orbitals (NBA), chemical reactivity descriptors, and the frontier molecular orbitals (FMOs) of substituted nitrobenzene were calculated. NBO analysis showed the strong interactions within a cyclic system and the fluorine atom in P-FNB is considered the best donor. Moreover, FMO analysis showed that energy band gap is related to the nature of the substituents (halogen atoms) in the para-position of the nitrobenzene compound.
Tema
Nitrobenzene; P-halo-nitrobenzene; DFT; MP2; dipole moment; NBO; NPA; FMOs
Idioma
eng
ISSN
ISSN electrónico: 2683-2224; ISSN impreso: 0035-001X

Enlaces